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The Hall electron mobility in sulfur-doped 4H-SiC over a wide range of S concentration was investigated. Sulfur (S) works as a double donor in SiC. The electron concentration in the S + -implanted layers saturates when the S concentration exceeds 1 × 10 18 cm − 3 and the net donor concentration of the S + -implanted layer with S concentration of 1 × 10 19 cm − 3 is 4 × 10 18 cm − 3 , indicating that the solubility or activation limit of S + -implanted SiC is about 2 × 10 18 cm − 3 . The S + -implanted SiC with a S concentration of 1 × 10 18 cm − 3 exhibits an electron mobility of 598 cm 2 /V s, which is more than twice as high as that in N-doped SiC with the same doping concentration (268 cm 2 /V s). The temperature dependence of the electron mobility in S + -implanted SiC is reproduced in the wide temperature range by the calculation of the electron mobility adopting the helium atom model for neutral-impurity scattering. [ABSTRACT FROM AUTHOR]

The sinking of alkali cations in superfluid 4He nanodroplets is investigated theoretically using liquid 4He time-dependent density functional theory at zero temperature. The simulations illustrate the dynamics of the buildup of the first solvation shell around the ions. The number of helium atoms in this shell is found to linearly increase with time during the first stages of the dynamics. This points to a Poissonian capture process, as concluded in the work of Albrechtsen et al. on the primary steps of Na+ solvation in helium droplets [Albrechtsen et al., Nature 623, 319 (2023)]. The energy dissipation rate by helium atom ejection is found to be quite similar between all alkalis, the main difference being a larger energy dissipated per atom for the lighter alkalis at the beginning of the dynamics. In addition, the number of helium atoms in the first solvation shell is found to be lower at the end of the dynamics than at equilibrium for both Li+ and Na+, pointing to a kinetic rather than thermodynamical control of the snowball size for small and strongly attractive ions. [ABSTRACT FROM AUTHOR]

Helium nanodroplets ("HNDs") are widely used for forming tailor-made clusters and molecular complexes in a cold, transparent, and weakly interacting matrix. The characterization of embedded species by mass spectrometry is often complicated by the fragmentation and trapping of ions in the HNDs. Here, we systematically study fragment ion mass spectra of HND-aggregated water and oxygen clusters following their ionization by charge transfer ionization ("CTI") and Penning ionization ("PEI"). While the efficiency of PEI of embedded clusters is lower than for CTI by about factor 10, both the mean sizes of detected water clusters and the relative yields of unprotonated cluster ions are significantly larger, making PEI a "soft ionization" scheme. However, the tendency of ions to remain bound to HNDs leads to a reduced detection efficiency for large HNDs containing > 1 0 4 helium atoms. These results are instrumental in determining optimal conditions for mass spectrometry and photoionization spectroscopy of molecular complexes and clusters aggregated in HNDs. [ABSTRACT FROM AUTHOR]

In this work, the distribution and segregation behaviors of helium (He) and the effect of yttrium (Y) on these behaviors in the symmetrical tilt tungsten (W) Σ5(310)/[001] grain boundary (GB) region were studied using first-principles calculations. The results revealed that the GB has a significant impact on the behaviors of He in W. The solution and segregation energies of He in the W Σ5(310)/[001] GB region increase with increasing the distance from He to the GB and are inversely proportional to the effective electrons of He. The density of states analysis showed that the GB can suppress partial hybridization between He and W atoms. In addition, we find that the strengthening element Y facilitates the dissolution of He in the W GB region. [ABSTRACT FROM AUTHOR]

We investigate, in this paper, the Gaussian (G) function with odd powers of r, rxaybzc exp(−αr2), called the r-Gaussian or simply the rG function. The reason we investigate this function here is that it is generated as the elements of the complement functions (cf's) when we apply the free complement (FC) theory for solving the Schrödinger equation to the initial functions composed of the Gaussian functions. This means that without the rG functions, the Gaussian set of functions cannot produce the exact solutions of the Schrödinger equation, showing the absolute importance of the rG functions in quantum chemistry. Actually, the rG functions drastically improve the wave function near the cusp region. This was shown by the applications of the present theory to the hydrogen and helium atoms. When we use the FC-sij theory, in which the inter-electron function rij is replaced with its square s i j = r i j 2 that is integrable, we need only one- and two-electron integrals for the G and rG functions. The one-center one- and two-electron integrals of the rG functions are always available in a closed form. To calculate the integrals of the multi-centered rG functions, we proposed the rG-NG expansion method, in which an rG function is expanded by a linear combination of the G functions. The optimal exponents and coefficients of this expansion were given for N = 2, 3, 4, 5, 6, and 9. To show the accuracy and the usefulness of the rG-NG method, we applied the FC-sij theory to the hydrogen molecule. [ABSTRACT FROM AUTHOR]

High entropy ceramics are potential structural materials for advanced reactor concepts where numerous helium atoms would be produced due to the (n, α) nuclear transmutation reaction. However, the irradiation behaviors of high entropy ceramics are not well understood until now. In present work, the responses of high entropy (ZrTiNbTa)C 4 and its binary constituent ZrC ceramics to energetic He-ions irradiation have been studied. X-ray diffraction analysis showed that He-ions irradiation resulted in peak shift and broadening of diffraction peaks in both (ZrTiNbTa)C 4 and ZrC, which denotes lattice expansion and structural damages induced by the irradiation. Transmission electron microscope observation revealed that spherical helium bubbles distribute uniformly in the grain interiors of (ZrTiNbTa)C 4 while "string-like" bubbles with a preferred orientation are observed in ZrC grains. Nanoindentation characterization gives that the irradiation induced hardening of (ZrTiNbTa)C 4 is less definite than that of ZrC. The irradiation mechanisms of high entropy ceramics have been discussed. [ABSTRACT FROM AUTHOR]

The ability to precisely engineer nanostructures underpins a wide range of applications in areas such as electronics, optics, and biomedical sciences. Here we present a novel approach for the growth of nanoparticle assemblies that leverages the unique properties of superfluid helium. Unlike viscous solvents at or near room temperature, superfluid helium provides an unperturbed and cold environment in which weak van der Waals interactions between molecular templates and metal atoms become significant and can define the spatial arrangement of nanoparticles. To demonstrate this concept, diol and porphyrin-based molecules are employed as templates to grow gold nanoparticle assemblies in superfluid helium droplets. After soft-landing on a solid surface to remove the helium, transmission electron microscopy (TEM) imaging shows the growth of gold nanoparticles at specific binding sites within the molecular templates where the interaction between gold atoms and the molecular template is at its strongest. The ability to precisely engineer nanostructures is crucial for a wide range of applications in areas such as electronics, optics, and biomedical sciences. Here, the authors present an approach for templated growth of gold nanoparticle assemblies leveraging the weak van der Waals forces between metal atoms and small molecular templates in superfluid helium. [ABSTRACT FROM AUTHOR]

Three-dimensional mapping of surface structures is important in a wide range of biological, technological, healthcare, and research applications. Neutral helium atom beams have been established as a sensitive probe of topography and have already enabled structural information to be obtained from delicate samples where conventional probes would cause damage. Here, we empirically demonstrate, for the first time, a reconstruction of a complete surface profile using measurements from a modified scanning helium microscope using the heliometric stereo method and a single detector instrument geometry. Results for the surface profile of tetrahedral aluminum potassium sulfate crystals demonstrate that the areas of surfaces and facet orientations can be recovered to within 5% of the expected values. [ABSTRACT FROM AUTHOR]

The influence of the non‐ideality (NI) of the classical plasmas on the doubly excited singlet S states of the helium atom (He) embedded in the plasma has been investigated theoretically. A pseudopotential containing the Debye length and the non‐ideality parameter (NIP) as its characteristics is used to represent the screened interaction potentials in the plasma. Using a large wavefunction within the framework of the stabilization method, it has been possible to recognize six doubly excited singlet S states (five lying below the He+(2S) excitation threshold and one lying below the He+(3S) excitation threshold) for the plasma‐free case. The energies and the autoionization life‐times of those states are computed by fitting the density of states to the Lorentzian form. Convergence of the computed results is corroborated by increasing the number of terms in the employed wavefunction. For the plasma‐free case, these results are in excellent agreement with the established results in the literature. A comprehensive analysis has been made on changes induced on those doubly excited states by varying NI over a wide range. It has been observed that the energies of the states gradually approach the corresponding threshold energies with the increasing NI of the plasma, whereas the change in the life‐times (alternatively the widths of the states) of the states shows distinctive features depending on the angular momentum of an individual electron. [ABSTRACT FROM AUTHOR]

We present the first-principles determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster and full configuration interaction methods were used to perform electronic structure calculations. The mean absolute relative uncertainty of the trace of the polarizability tensor, resulting from the incompleteness of the orbital basis set, was found to be 4.7%. Additional uncertainty due to the approximate treatment of triple and the neglect of higher excitations was estimated at 5.7%. An analytic function was developed to describe the short-range behavior of the polarizability and its asymptotics in all fragmentation channels. We calculated the third dielectric virial coefficient and its uncertainty using the classical and semiclassical Feynman–Hibbs approaches. The results of our calculations were compared with experimental data and with recent Path-Integral Monte Carlo (PIMC) calculations [Garberoglio et al., J. Chem. Phys. 155, 234103 (2021)] employing the so-called superposition approximation of the three-body polarizability. For temperatures above 200 K, we observed a significant discrepancy between the classical results obtained using superposition approximation and the ab initio computed polarizability. For temperatures from 10 K up to 200 K, the differences between PIMC and semiclassical calculations are several times smaller than the uncertainties of our results. Except at low temperatures, our results agree very well with the available experimental data but have much smaller uncertainties. The data reported in this work eliminate the main accuracy bottleneck in the optical pressure standard [Gaiser et al., Ann. Phys. 534, 2200336 (2022)] and facilitate further progress in the field of quantum metrology. [ABSTRACT FROM AUTHOR]

Helium plasma irradiation to various metals leads to peculiar morphology changes as forming fiberform nanostructures called fuzz when a certain set of conditions is satisfied. In this Tutorial, we overview experimental observations about the fuzz growth process, conditions, growth rate, etc. on tungsten (W), and fuzz growth observed on other various metals. The fuzz growth mechanism, open questions about fuzz growth, and current understandings on these issues are discussed based on simulation and theoretical works. Several applications (gas sensors and photocatalytic application) with fuzz are shown. We hope that this Tutorial will help new researchers in this field to perform experiments and simulations to reveal new perspectives of fuzz. [ABSTRACT FROM AUTHOR]

Chloronium, H2Cl+, is detected in astrophysical media. It is key chemical intermediate for understanding of the physical chemistry of chlorine species there. At present, we compute the collision rates for the rotational excitation and de-excitation of ortho- and para- H2Cl+ colliding with He for T  ≤ 150 K, relevant for the interstellar medium (ISM) conditions. Prior to that, we generated the 3D interaction potential of the weakly bound H2Cl+-He complex along the Jacobi coordinates. For electronic structure computations, we used a post-Hartree-Fock explicitly correlated method at the CCSD(T)-F12/aug-cc-pVTZ level. The analytical expansion of this potential was incorporated into close coupling computations of the cross-sections for the rotational excitation and de-excitation of ortho- and para- H2Cl+ colliding with He and for collision kinetic energies E k ≤ 1000 cm−1. The rates were obtained after averaging these cross-sections over a Maxwell–Boltzmann distribution of kinetic energies. Our data show that the ∆j=∆ka=∆kc=−1 de-excitation transitions exhibit the largest values, in particular those used to identify this cation in the surveys. Besides, our results should help for determining more accurate abundances of H2Cl+ in the ISM and thus better modelling the chlorine chemistry there. [ABSTRACT FROM AUTHOR]

Hydrogen exploration in the municipality of Maricá (Rio de Janeiro State, Brazil) indicates that important hydrogen and helium gas fluxes are emitted through reactivated faults. The gas concentrations in the soils, and the modelled gas fluxes, are among the most intense measured so far in the world. This exploration has shown new surface expression of hydrogen micro-seeps, observed along reactivated large tectonic accidents instead of "fairy circles", most common proxy for hydrogen systems in cratonic formation. The geology of Maricá, consisting in Neoproterozoic metamorphic rocks without any already documented evidence of hydrogen-prone formations, appears as a very new field of investigation for natural hydrogen. Results indicate the presence of systematic hydrogen saturation of the usual detectors plugged at 80 cm depth, as well as a permanent recharge of hydrogen through time, without relaxation time. Moreover, positive helium anomalies are associated with this hydrogen soil gas, proving the existence of a gas flux coming from deep horizons of the subsurface. This reduces the risk of misinterpretation of surface hydrogen measurement, since the fear of drill bit metamorphism or superficial biological activity inducing hydrogen artefacts is always a possibility. These hydrogen and helium micro-seeps are associated with positive thorium concentration superficial anomalies, as it was already observed in other places associated with hydrogen exudations. We present a model of soil gas behavior, with a differential process of adsorption/desorption of each gas compound (N 2 , O 2 , Ne, H 2 and He), associated with a deep flux of hydrogen and helium. It is possible to assess a quantification of hydrogen flux of 0.32 m3 m−2.day−1. The surface flux ratio He/H 2 is much higher than any published value of generative flux. This may be explained by a subsurface accumulation, where hydrogen is severely altered whereas helium is preserved, increasing the relative proportion of helium versus hydrogen. [Display omitted] • The Marica municipality (Brazil) reveals important potential for natural hydrogen. • Reactivated faults are excellent proxies for natural hydrogen exploration. • Hydrogen seeping out of reactivated faults may be larger than in fairy circles. • Association of hydrogen and helium in soils indicates that no artefact concerns the hydrogen measurements in soils. • Metamorphic formations may be excellent candidates for hydrogen exploration. [ABSTRACT FROM AUTHOR]

The kinetics of O2− ions were numerically studied in He and Ar with a small admixture of O2 in a strong electric field through a Monte Carlo simulation. Cross sections for elastic scattering between O2− ions and He and Ar atoms were determined by adjusting cross section values to obtain good agreement between calculated and measured ion mobilities in pure helium and argon. Ion transport coefficients, mean energy, and detachment rate were calculated for various mole fractions of O2 and values of the reduced electric field. It was shown that the O2− ion mobility, mean energy, and detachment rate in He:O2 mixtures are much higher than those in Ar:O2 mixtures and air. A great difference between the properties of O2− ions in He–O2 and Ar–O2 mixtures was explained on the basis of the difference in the polarizability and mass for He and Ar atoms. Calculated detachment rates can be used for simulating guided ionization waves in He and Ar flows ejected into ambient air. [ABSTRACT FROM AUTHOR]

We propose the application of helium line intensity ratio spectroscopy in a low-pressure (0.3 mTorr) xenon E × B discharge with an electron temperature of ∼2 eV and a density of 10 10 − 10 11 cm − 3 . We successfully identified the helium atom line emissions at 388.9, 447.1, 501.6, 504.8, and 706.5 nm with helium pressures of up to ∼20 mTorr. The measured electron temperature, density, and I − V characteristics of the discharge remained almost constant in all helium pressures in the present experiment, indicating the suitability of the helium gas as a diagnostic gas. The results of helium line intensity ratio spectroscopy using the line emissions at 388.9, 447.1, and 504.8 nm showed fair agreement with the Langmuir probe measurement. Considering the trade-off relationship between the disturbance introduced by the helium gas and the signal-to-noise ratio, we conclude that a helium pressure of approximately 4 mTorr (approximately 13 times the partial pressure of xenon) represents the optimal pressure range for the application of the helium line emission intensity ratio method to this xenon plasma. It is found that the use of the line emissions at 501.6 and 706.5 nm result in a significant disturbance in the helium line intensity ratio method due to the radiation trapping effect. [ABSTRACT FROM AUTHOR]

Cold three-body recombination between helium and silver atoms is studied using hyperspherical coordinates. The three-body Schrodinger equation, represented in the slow variable discretization approach at short distances and in the adiabatic method at large distances and using the potential-energy surface represented as the addition of realistic He-He and He-Ag pair interaction potentials, is solved using the R-matrix propagation method, in order to numerically calculate the three-body recombination rates for the He+He+Ag → He 2 +Ag and He+He+Ag → HeAg+He processes. Not only zero-angular momentum J = 0 states but also J > 0 states are considered in the calculations, allowing for treating the recombination processes at collision energies beyond the threshold regime. The results of our calculations will be presented and discussed. [ABSTRACT FROM AUTHOR]

New heavy particles with electroweak charges arise in extensions of the standard model. They should take part in sphaleron transitions in the early Universe, which balance baryon asymmetry with the excess of new charged particles. If electrically charged with charge − 2 n , they bind with n nuclei of primordial helium in dark atoms of dark matter. This makes it possible to find the ratio of densities of asymmetric dark matter and baryonic matter. Examples of the model with new, successive, and stable generation of quarks and leptons and the minimal walking technicolor model are considered. [ABSTRACT FROM AUTHOR]

In this article, we study the helium atom confined in a spherical impenetrable cavity by using informational measures. We use the Ritz variational method to obtain the energies and wave functions of the confined helium atom as a function of the cavity radius r0$$ {r}_0 $$. As trial wave functions we use one uncorrelated function and five explicitly correlated basis sets in Hylleraas coordinates with different degrees of electronic correlation. We computed the Shannon entropy, Fisher information, Kullback–Leibler entropy, Tsallis entropy, disequilibrium and Fisher–Shannon complexity, as a function of r0$$ {r}_0 $$. We found that these entropic measures are sensitive to electronic correlation and can be used to measure it. As expected these entropic measures are less sensitive to electron correlation in the strong confinement regime (r0<1$$ {r}_0<1 $$ a.u.). [ABSTRACT FROM AUTHOR]

The nickel-based NiMo–Y2O3NP alloy has been identified as a potential structural material to be used for advanced reactors. In this study, the microstructural evolution behavior of oxide-dispersion-strengthened NiMo–Y2O3 alloys irradiated with He+ ions possessing different incident particle energies (0.5, 1.0, and 2.0 MeV) was investigated by transmission electron microscopy, simulation calculations, and nanoindentation tests. The experimental results showed that helium bubbles were generated in all three irradiated samples of the NiMo–Y2O3NP alloy, where more than half of the bubbles were smaller than 4 nm in diameter. As the energy of the incident He+ irradiating ion increased, the number density of helium bubbles decreased, but their average size increased within the tolerance of the error, inducing an increase in the volume fraction of helium bubbles in the damage peak region. This could be attributed to the decrease in helium concentration and increase in the ratio of vacancies to helium atoms (Vac./He) in helium bubbles in the damage peak region. In addition, the average nanohardness of the irradiated samples S1, S2, and S3 was higher than that of the unirradiated sample S0. In this study, we evaluated the effects of He+ irradiating ion energy on the evolution behavior of helium bubbles in the alloy, providing a reference for further research on the evolution behavior of helium-induced damage defects of structural materials. [ABSTRACT FROM AUTHOR]

Piris Natural Orbital Functionals (PNOFs) have been recognized as a low-scaling alternative to study strong correlated systems. In this work, we address the performance of the fifth functional (PNOF5) and the seventh functional (PNOF7) to deal with another common problem, the charge delocalization error. The effects of this problem can be observed in charged systems of repeated well-separated fragments, where the energy should be the sum of the charged and neutral fragments, regardless of how the charge is distributed. In practice, an energetic overstabilization of fractional charged fragments leads to a preference for having the charge delocalized throughout the system. To establish the performance of PNOFs regarding charge delocalization error, charged chains of helium atoms and the W4-17-MR set molecules were used as base fragments, and their energy, charge distribution, and correlation regime were studied. It was found that PNOF5 prefers localized charge distributions, while PNOF7 improves the treatment of interpair static correlation and tends to the correct energetic limit for several cases, although a preference for delocalized charge distributions may arise in highly strong correlation regimes. Overall, it is concluded that PNOFs can simultaneously deal with static correlation and charge delocalization errors, resulting in a promising choice to study charge-related problems. [ABSTRACT FROM AUTHOR]

Unless the approximate wavefunction of the parent system is expressed in terms of explicitly correlated basis functions, the finite size of the generalized Fock matrix is unlikely to be the leading source of the truncation error in the ionization energy E produced by the EKT (extended Koopmans' theorem) formalism. This conclusion is drawn from a rigorous analysis that involves error partitioning into the parent- and ionized-system contributions, the former being governed by asymptotic power laws when the underlying wavefunction is assembled from a large number of spinorbitals and the latter arising from the truncation of the infinite-dimensional matrix V whose elements involve the 1-, 2-, and 3-matrices of the parent system. Quite surprisingly, the decay of the second contribution with the number n of the natural spinorbitals (NOs) employed in the construction of the truncated V turns out to be strongly system-dependent even in the simplest case of the 1S states of two-electron systems, following the n−5 power law for the helium atom while exhibiting an erratic behavior for the H− anion. This phenomenon, which stems from the presence of the so-called solitonic natural spinorbitals among the NOs, renders the extrapolation of the EKT approximates of E to the complete-basis-set limit generally unfeasible. However, attaining that limit is not contingent upon attempted reproduction of the ill-defined one-electron function known as "the removal orbital," which does not have to be invoked in the derivation of EKT and whose expansion in terms of the NOs diverges. [ABSTRACT FROM AUTHOR]

It has been revealed in previous studies that helium bubbles have a damaging consequence on the load bearing capabilities of nickel. Shock resistance is the key characteristic of structural materials used in the construction of a nuclear reactor. Herein, atomistic simulations were performed to study the dynamic shock resistance capabilities of single crystal Ni impregnated with helium bubble. The effect of the geometrical configuration of helium bubble on a nickel crystal, which acts as a substrate in which the bubble is lodged, when subjected to shock loading, was studied. It was concluded from the atomistic simulations that the presence of helium bubble with a higher concentration of helium atom leads to a reflection of shock front energy from the shock path. The diameter of the helium bubble at the same concentration of He (the ratio of He atoms to the vacancy created by deleting Ni atoms) is less critical for the shock resistance capabilities of Ni crystal. At lower values of shock impact, the deformation is mainly controlled by dislocation emission, whereas at higher impact velocities, the phase transformation from FCC to BCC is the primary mode of deformation. The analysis presented in this article will help in elucidating the shock resistant capabilities of Ni facing challenges of transmutation. [ABSTRACT FROM AUTHOR]

The clustering, collision, and relaxation dynamics of pristine and doped helium nanodroplets is theoretically investigated in cases of pickup and clustering of heliophilic argon, collision of heliophobic cesium atoms, and coalescence of two droplets brought into contact by their mutual long-range van der Waals interaction. Three approaches are used and compared with each other. The He time-dependent density functional theory method considers the droplet as a continuous medium and accounts for its superfluid character. The ring-polymer molecular dynamics method uses a path-integral description of nuclear motion and incorporates zero-point delocalization while bosonic exchange effects are ignored. Finally, the zero-point averaged dynamics approach is a mixed quantum–classical method in which quantum delocalization is described by attaching a frozen wavefunction to each He atom, equivalent to classical dynamics with effective interaction potentials. All three methods predict that the growth of argon clusters is significantly hindered by the helium host droplet due to the impeding shell structure around the dopants and kinematic effects freezing the growing cluster in metastable configurations. The effects of superfluidity are qualitatively manifested by different collision dynamics of the heliophilic atom at high velocities, as well as quadrupole oscillations that are not seen with particle-based methods, for droplets experiencing a collision with cesium atoms or merging with each other. [ABSTRACT FROM AUTHOR]

Absorption of stellar X-ray and extreme ultraviolet (EUV) radiation in the upper atmosphere of close-in exoplanets can give rise to hydrodynamic outflows, which may lead to the gradual shedding of their primordial light element envelopes. Excess absorption by neutral helium atoms in the metastable 23S state [He I(2 3S)], at ~10 830 Å, has recently emerged as a viable diagnostic of atmospheric escape. Here we present a public add-on module to the 1D photoionization hydrodynamic code ATES, designed to calculate the He I(2 3S) transmission probability for a broad range of planetary parameters. By relaxing the isothermal outflow assumption, the code enables a self-consistent assessment of the He I(2 3S) absorption depth along with the atmospheric mass-loss rate and the outflow temperature profile, which strongly affects the recombination rate of He II into He I(2 3S). We investigate how the transit signal can be expected to depend upon known system parameters, including host spectral type, orbital distance, and planet gravity. At variance with previous studies, which identified K-type stars as favorable hosts, we conclude that late M dwarfs with Neptune-sized planets orbiting at ~0.05–0.1 AU can be expected to yield the strongest transit signal, well in excess of 30% for near-cosmological He-to-H abundances. More generally, we show that the physics that regulates the population and depletion of the metastable state, combined with geometrical effects, can yield somewhat counterintuitive results, such as a nonmonotonic dependence of the transit depth on orbital distance. These are compounded by a strong degeneracy between the stellar EUV flux intensity and the atmospheric He-to-H abundance, both of which are highly uncertain. Compared with spectroscopy data, now available for over 40 systems, our modeling suggests either that a large fraction of the targets have helium-depleted envelopes or that the input stellar EUV spectra are systematically overestimated. The updated code and transmission probability module are available publicly as an online repository. [ABSTRACT FROM AUTHOR]

Interstellar aromatic molecules such as polycyclic aromatic hydrocarbons and polycyclic nitrogen and oxygen bearing molecules are thought to be abundant in the interstellar medium (ISM). In this class of molecules, benzonitrile (c-C6H5CN) plays an important role as a proxy for benzene. It has been detected through rotational emission in several astrophysical sources and is one of the simplest N-bearing polar aromatic molecules. Even in the cold ISM, the population of the rotational levels of benzonitrile might not be at equilibrium. Consequently, modelling its detected emission lines requires a prior computation of its quenching rate coefficients by the most abundant species in the ISM (He or H2). In this paper, we focus on the excitation of c-C6H5CN by collision with He. We compute the first potential energy surface (PES) using the explicitly correlated coupled cluster method in conjunction with large basis sets. The PES obtained is characterized by a potential well depth of −97.2 cm−1 and an important anisotropy. Scattering computations of the rotational (de-)excitation of c-C6H5CN by He atoms are performed by means of the coupled states approximation that allow to obtain collisional rates for rotational states up to j  = 9 and temperatures up to 40 K. These rate coefficients are then used to examine the effect of C6H5CN excitation induced by collisions with para-H2 in molecular clouds by carrying out simple radiative transfer calculations of the excitation temperatures and show that non-equilibrium effects can be expected for H2 densities up to 105–106 cm−3. [ABSTRACT FROM AUTHOR]

High harmonic generation is a phenomenon that occurs when an atom is subjected to a strong laser field. The laser field must have an intensity of at least 10 14 W / cm 2 to cause tunnel ionization, which releases an electron from the nucleus and allows it to gain energy by moving in the laser field. Upon recombining with the parent ion, the electron radiates its kinetic energy as photons in the XUV region. In this study, In order to find the optimal intensity of each atom, we first simulate and investigate the ionization probability of the noble gas atom. The simulation results show that the saturation intensity of tunnel ionization is about 3.8, 6, 8.1 and 12.5 × 10 14 W / cm 2 for xenon, argon, neon and helium gases, respectively. Using these results, we have been able to obtain the appropriate intensities to produce optimal attosecond pulses for each atoms. Then, according to the saturation intensity of gas ionization, we simulate the high-order harmonic spectrum in three intensities of 3, 5, and 8 × 10 14 W / cm 2 and investigate the effects of atomic and laser parameters on the cut-off point and plateau region of high harmonic generation spectrum. The simulation results show that the intensity and time profile of attosecond pulses are highly dependent on I P , and only the atoms that are in the range of tunnel ionization produced attosecond pulses. Also, our simulation results indicate that increasing the intensity leads to higher cut-off points and plateau regions for the harmonics. Furthermore, we found that helium had the highest cut-off point and plateau region at all three intensities, making it the most efficient noble gas for high harmonic generation. [ABSTRACT FROM AUTHOR]

Possible reasons for the non-detection of absorption in the metastable He  i (23S) line at transit observations of warm Neptune GJ436b, in spite of the well-pronounced strong absorption features measured earlier in Lyα for this planet, are investigated. We perform numeric simulations of the escaping upper atmosphere of this planet and its He  i (23S) triplet absorption with a global 3D multifluid, self-consistent hydrodynamic model. By fitting the model parameters to the lowest detection level of absorption measurements, we constrain an upper limit for the He/H abundance three times smaller than the solar value. We demonstrate that neither the significant changes of the stellar wind related to possible stellar coronal mass ejections (CMEs), or possible variations in the stellar ionization radiation, nor the presence of heavy trace elements have a crucial effect on the absorption at the 10   830 Å line of He  i (23S) triplet. The main reason of weak signature is that the region populated by the absorbing metastable helium is rather small (<3 R p), as well as the small size of the planet itself in comparison to the host star. We show that the radiation pressure force acting on the He  i (23S) atoms spreads them along the line of sight and around the planet, thus further reducing peak absorption. [ABSTRACT FROM AUTHOR]

In the realm of solid water hydrostructures, helium atoms have a tendency to occupy the interstitial spaces formed within the crystal lattice of ice structures. The primary objective of this study is to examine the stability of various ice crystals when influenced by the presence of He atoms. Presenting a first attempt at a detailed computational description of the whole energy components (guest–water, water–water, guest–guest) in the complete crystal unit cells contributes to enhancing the knowledge available about these relatively unexplored helium–water systems, which could potentially benefit future experiments. For this purpose, two different ice structures were considered: the previously established He@ice II system, and the predicted (but currently nonexistent) He@ice XVII system. One of the main features of these He-filled structures is the stability conferred by the weak van der Waals dispersion forces that occur between the host lattice and the guest atoms, in addition to the hydrogen bonds established among the water molecules. Hence, it is crucial to accurately describe these interactions. Therefore, the first part of this research is devoted examining the performance and accuracy of various semi-local and non-local DFT/DFT-D functionals, in comparison with previous experimental and/or high-level computational data. Once the best-performing DFT functional has been identified, the stability of these empty and He-filled structures, including different number of He atoms within the lattices, is analysed in terms of their structural (lattice deformation), mechanical (pressure compression effects) and energetic properties (binding and saturation energies). In this manner, the potential formation of these structures under zero temperature and pressure conditions can be evaluated, while their maximum storage capacity is also determined. The obtained results reveal that, despite the weak underlying interactions, the He encapsulation has a rather notable effect on both lattice parameters and energetics, and therefore, the guest–host interactions are far from being negligible. Besides, both ice crystals are predicted to remain stable when filled with He atoms, with ice XVII exhibiting a higher capacity for accommodating a larger number of guest atoms within its interstitial spaces. [ABSTRACT FROM AUTHOR]

Recently, it was demonstrated that inelastic helium atom scattering from conducting surfaces provides a direct measurement of the surface electron–phonon coupling constant (mass enhancement factor λ) via the temperature or the incident wave vector dependence of the Debye–Waller exponent. Here, previous published as well as unpublished helium atom scattering diffraction data from the vicinal surfaces of copper (Cu(11α), with α = 3, 5, 7) and aluminum (Al(221) and Al(332)) were analyzed to determine λ. The results suggested an enhancement with respect to the corresponding data for the low-index surfaces (111) and (001) above the roughening transition temperature. The specific role of steps compared to that of terraces is briefly discussed. [ABSTRACT FROM AUTHOR]

An atmospheric pressure nanosecond (few tens of ns) repetitively pulsed discharge (NRPD) in a mixture of helium with a small fraction of a heavier rare gas Rg allows producing a large number density of metastable atoms Rg(1s5), required, for example, for optically pumped rare gas lasers. At the repetition rate of hundreds of kilohertz, the memory effect in this type of discharge becomes important because the initial conditions for the discharge pulse are determined by the afterglow kinetics from the previous pulse. In addition, the overall plasma kinetics is strongly dependent on the dynamics of the cathode sheath formation. Therefore, the characterization of an NRPD requires simulation of the discharge plasma together with its decay during the afterglow across the entire discharge gap. In this work, a periodic numerical solution for the NRPD in the 1% Ar in the He mixture at near atmospheric pressure was found within the frame of extended drift-diffusion approximation. Spatial and temporal distributions of discharge parameters were calculated and conditions for production of Ar(1s5) with the number density ∼1013 cm−3 determined. The influence of atmospheric impurities on the Ar(1s5) yield and the specific heat release was assessed. Results of modeling were compared with available experimental results. The sensitivity analysis of the model to the choice of kinetic constants is presented, and the applicability of drift-diffusion approximation is justified. [ABSTRACT FROM AUTHOR]

The frozen-planet periodic orbit of the classical collinear Helium model with negative energy is shown to exist by a simple shooting argument. This simplifies the approach established in Cieliebak et al. (Ann Inst H Poincaré Anal Non Linéaire 40:379–455, 2022). With this argument, it also follows that the algebraic count of the number of such orbits with a given negative energy is 1, as recently established in Cieliebak et al. (Nondegeneracy and integral count of frozen-planet orbits in helium, 2022. arXiv:2209.12634). The same argument also leads to the existence of other collinear periodic orbits of the classical collinear Helium model. [ABSTRACT FROM AUTHOR]

Differential cross sections for scattering of helium atoms formed at collisions of He2+ ions with kinetic energies of 1.97, 3.00, and 7.17 keV/a.m.u with Xe atoms in processes with the formation of slow xenon ions with charges 2–4 have been measured. The projectiles deflection function is calculated. The probability of all these processes occurring at various values of the impact parameter of colliding particles is determined. The role of the electron shells of the Xe atom 5(s, p) and 4(s, p, d) for the capture of two electrons is determined depending on the speed of approach of the colliding particles, the impact parameter and the charge of the formed xenon ions. [ABSTRACT FROM AUTHOR]

Spectroscopy methods were used for studying the dynamics of neutral plasma component in current sheets formed in two-dimensional (2D) and three-dimensional (3D) magnetic configurations during discharge in helium. It has been ascertained that when the current sheet is formed in the 2D magnetic field, flows of fast suprathermal helium atoms appear in it, which are directed along the current sheet width (the largest of the sheet transverse dimensions). It is shown that helium atoms can acquire the directed energy Wx due to the resonance charge exchange of accelerated ions in the current sheet plasma. The energy of directed motion of helium atoms can reach Wx ≈ (480 ± 120) eV, which is ~20 times higher than the temperature of helium atoms Ta ≈ (20 ± 2) eV at the same times. During the current sheet formation in the 3D magnetic configuration, fast helium atoms were not observed. [ABSTRACT FROM AUTHOR]

The dimerization of molecules in helium nanodroplets is known to preferentially yield structures of higher energy than the global energy minimum structure for a number of quite different monomers. Here, we explore dimerization in this environment using an atomistic model within statistically converged molecular dynamics (MD) trajectories, treating the solvent implicitly through the use of a thermostat, or more explicitly by embedding one monomer in a He100 cluster. The focus is on the two simplest carboxylic acids, formic and acetic, both of which have been studied experimentally. While the global minimum structure, which comprises two CO⋯HO hydrogen bonds, is predicted to be the most abundant dimer in the absence of the helium solvent, this is no longer the case once helium atoms are included. The simulations confirm the importance of kinetic trapping effects and also shed light on the occurrence of specific dynamical effects, leading to the occasional formation of high-energy structures away from minima, such as saddle configurations. Theoretically predicted infrared spectra, based on the MD statistics, are in good agreement with the experimental spectra. [ABSTRACT FROM AUTHOR]

In this paper, we investigate the effects of full electronic correlation on high harmonic generation in the helium atom subjected to laser pulses of extremely high intensity. To do this, we perform real-time propagations of helium atom wavefunction using quantum chemistry methods coupled to Gaussian basis sets. Calculations are performed within the real-time time-dependent configuration interaction framework at two levels of theory: time-dependent configuration interaction with single excitations (uncorrelated method) and time-dependent full configuration interaction (fully correlated method). The electronic wavefunction is expanded in Dunning basis sets supplemented with functions adapted to describing highly excited and continuum states. We also compare the time-dependent configuration interaction results with grid-based propagations of the helium atom within the single-active-electron approximation. Our results show that when including the dynamical electron correlation, a noticeable improvement to the description of high harmonic generation (HHG) can be achieved in terms of, e.g., a more constant intensity in the lower energy part of the harmonic plateau. However, such effects can be captured only if the basis set used suffices to reproduce the most basic features, such as the HHG cutoff position, at the uncorrelated level of theory. [ABSTRACT FROM AUTHOR]

We report an experimental and theoretical study on the shift of the hyperfine splitting frequency of ground-state Li atoms in noble gases, He, Ne, Ar, and Xe. The frequency shift is due to the change in the electron-spin density at the Li nuclei induced by collisions to the noble-gas atoms. The electron density is calculated along the interatomic distance in a pseudopotential and a dispersion potential. Based on the measured and the calculated frequency shifts, we find the importance of attractive force in collisions to helium as well as heavy noble-gas atoms. Taking advantage of the simple energy structure of the Li atom, we obtain the s wave scattering length for free electrons on noble-gas atoms by using the hyperfine splitting frequency as a precise measure. [ABSTRACT FROM AUTHOR]

Helium atom scattering and density-functional theory (DFT) are used to characterize the phonon band structure of the (3 × 1)-O surface reconstruction of Nb(100). Innovative DFT calculations comparing surface phonons of bare Nb(100) to those of the oxide surface show increased resonances for the oxide, especially at higher energies. Calculated dispersion curves align well with experimental results and yield atomic displacements to characterize polarizations. Inelastic helium time-of-flight measurements show phonons with mixed longitudinal and shear-vertical displacements along both the ⟨ 1 ̄ 00 ⟩, Γ ̄ X ̄ and ⟨ 11 ̄ 0 ⟩, Γ ̄ M ̄ symmetry axes over the entire first surface Brillouin zone. Force constants calculated for bulk Nb, Nb(100), and the (3 × 1)-O Nb(100) reconstruction indicate much stronger responses from the oxide surface, particularly for the top few layers of niobium and oxygen atoms. Many of the strengthened bonds at the surface create the characteristic ladder structure, which passivates and stabilizes the surface. These results represent, to our knowledge, the first phonon dispersion data for the oxide surface and the first ab initio calculation of the oxide's surface phonons. This study supplies critical information for the further development of advanced materials for superconducting radiofrequency cavities. [ABSTRACT FROM AUTHOR]

We demonstrate the control of 4He(23S1)–7Li(22S1/2) chemi-ionization reactions by all-optical electron-spin-state preparation of both atomic species prior to the collision process. Our results demonstrate that chemi-ionization is strongly suppressed (enhanced) for non-spin-conserving (spin-conserving) collisions at thermal energies. These findings are in good agreement with a model based on spin angular momentum coupling of the prepared atomic states to the quasi-molecular states. Small deviations from the model indicate the contribution of the 4Σ+ channel to the reaction rate, which is in violation of spin conservation. [ABSTRACT FROM AUTHOR]

High-accuracy electronic structure calculations on the members of the helium isoelectronic series and the H2 molecule with a stretched bond reveal that the ground-state wavefunctions of these Coulombic systems give rise to natural orbitals (NO) with unusual properties. These solitonic NOs (SoNOs) possess fewer nodes than expected from their small occupation numbers, exhibit substantial spatial localization, and respond (with approximate retention of their shapes) in a paradoxical manner (e.g., by moving away from nuclei upon an increase in the nuclear charge or decrease in the internuclear distance) to changes in the underlying Hamiltonian. An efficient tool for the identification of the SoNOs is provided by an index constructed from two expectation values pertaining to a given NO and the corresponding occupation number. In the case of the helium-like species, the rapid decay of the occupation numbers of the SoNOs with increasing nuclear charge Z is governed by an asymptotic expression that involves the radial positions and spreads of the orbitals. Three s-type SoNOs (with the occupation numbers amounting to only ∼7.9·10−67, 6.8·10−92, and 9.0·10−113 in the case of the helium atom) are predicted to turn into unoccupied NOs at Z equal to ∼2.673, 2.587, and 2.536, respectively. The persistence of the analogous p-type orbital beyond Z = 2 is consistent with the computed properties of the σu-type SoNO of the H2 molecule with a stretched bond. In particular, the profiles of this SoNO along two perpendicular lines bear great resemblance to the radial profiles of its p-type counterpart. [ABSTRACT FROM AUTHOR]

The scaling function g of the scaled Schrödinger equation (SSE) is generalized to obtain accurate solutions of the Schrödinger equation (SE) with the free complement (FC) theory. The electron–nuclear and electron–electron scaling functions, giA and gij, respectively, are generalized. From the relations between SE and SSE at the inter-particle distances being zero and infinity, the scaling function must satisfy the collisional (or coalescent) condition and the asymptotic condition, respectively. Based on these conditions, general scaling functions are classified into "correct" (satisfying both conditions), "reasonable" (satisfying only collisional condition), and "approximate but still useful" (not satisfying collisional condition) classes. Several analytical scaling functions are listed for each class. Popular functions riA and rij belong to the reasonable class. The qualities of many electron–electron scaling functions are examined variationally for the helium atom using the FC theory. Although the complement functions of FC theory are produced generally from both the potential and kinetic operators in the Hamiltonian, those produced from the kinetic operator were shown to be less important than those produced from the potential operator. Hence, we used only the complement functions produced from the potential operator and showed that the correct-class gij functions gave most accurate results and the reasonable-class functions were less accurate. Among the examined correct and reasonable functions, the conventional function rij was worst in accuracy, although it was still very accurate. Thus, we have many potentially accurate "correct" scaling functions for use in FC theory to solve the SEs of atoms and molecules. [ABSTRACT FROM AUTHOR]

Atoms remaining as recognizably distinct constituents of bulk condensed phases can have properties modified from those of the isolated species. Dense helium bubbles at high pressures are a common form of radiation damage degrading the mechanical and electrical properties of host materials. Detailed knowledge is critical for predicting their long term performance. Modifications of the ground and first singlet excited states of confined compressed helium are investigated using an entirely non-empirical theory based on the results of ab initio self-consistent field calculations with corrections for the effects of electron correlation. For finite sized portions representing bulk condensed fcc and bcc phases of helium atoms, Hartree–Fock wavefunctions, energies, and charge distributions were computed as a function of different atomic densities using two models. The first model for the first excited state localizes the excitation on the central atom; in the second model, this is partially delocalized over the closest atomic neighbors. Total energies for the finite size portions are derived by adding the inter-atomic dispersive attractions and a density functional description of the short-range inter-atomic correlation energy. The experimental energy of the first allowed electronic transition increases with density being larger than in an isolated atom. The intra-atomic correlation energy does not contribute to this energy shift. The calculated energy shifts agree well with experiment for both bulk solid and liquid helium. The 2p orbital is increasingly compressed by density enhancement, thus generating the energy shifts. Consequently, calculations of the inelastic electron scattering cross sections are substantially incorrect if the compression of the final 1s2p state is not included. The character of the excitations is examined, and it is argued that these are of Frenkel rather than the Wannier type. [ABSTRACT FROM AUTHOR]

A method for calculating the generalized oscillator strengths (GOSs) and differential cross section (DCS) with vibration and rotation resolution is presented. The importance of accounting for the rotational contribution is to be emphasized since it has not previously been considered in GOS calculations. Although largely neglected due to its small effect on various properties, the rotational resolution proved to be fundamental in the study of certain phenomena, such as the interference between rotational states in a molecule. As the general goal of this work is to obtain theoretical values comparable to high resolution experiments, special care was taken on the calculation of the electronic part of the scattering amplitude, particularly in what concerns the choice of the atomic basis set. Accordingly, even-tempered basis sets have proved to lead to good results. The helium atom was taken as a model system for this aspect of the problem. Then, GOS and DCS, for explicit vibrational and rotational transitions, were calculated for hydrogen and nitrogen molecules. For higher accuracy, a non-Franck–Condon approach was used to obtain transitions involving vibrational states. The resultant values have shown good agreement with the available experimental data. [ABSTRACT FROM AUTHOR]

The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Nonbonded interactions between neutral atoms or molecules are dominated by repulsive forces at a short range and attractive dispersion forces at a medium range. Experimental data on the detailed interaction potentials for nonbonded interatomic and intermolecular forces are scarce. Here, we use terahertz spectroscopy and inelastic neutron scattering to determine the potential energy function for the nonbonded interaction between single He atoms and encapsulating C60 fullerene cages in the helium endofullerenes 3He@C60 and 4He@C60, synthesized by molecular surgery techniques. The experimentally derived potential is compared to estimates from quantum chemistry calculations and from sums of empirical two-body potentials. [ABSTRACT FROM AUTHOR]

Double ionization (DI) is a fundamental process that despite its apparent simplicity provides rich opportunities for probing and controlling the electronic motion. Even for the simplest multielectron atom, helium, new DI mechanisms are still being found. To first order in the field strength, a strong external field doubly ionizes the electrons in helium such that they are ejected into the same direction (front-to-back motion). The ejection into opposite directions (back-to-back motion) cannot be described to first order, making it a challenging target for control. Here, we address this challenge and optimize the field with the objective of back-to-back double ionization using a (1 + 1)-dimensional model. The optimization is performed using four different control procedures: (1) short-time control, (2) derivative-free optimization of basis expansions of the field, (3) the Krotov method, and (4) control of the classical equations of motion. All four procedures lead to fields with dominant back-to-back motion. All the fields obtained exploit essentially the same two-step mechanism leading to back-to-back motion: first, the electrons are displaced by the field into the same direction. Second, after the field turns off, the nuclear attraction and the electron–electron repulsion combine to generate the final motion into opposite directions for each electron. By performing quasi-classical calculations, we confirm that this mechanism is essentially classical. [ABSTRACT FROM AUTHOR]

The electron impact ionization of helium droplets doped with ethylene molecules and clusters yields diverse CXHY+ cations embedded in the droplets. The ionization primarily produces C2H2+, C2H3+, C2H4+, and CH2+, whereas larger carbocations are produced upon the reactions of the primary ions with ethylene molecules. The vibrational excitation of the cations leads to the release of bare cations and cations with a few helium atoms attached. The laser excitation spectra of the embedded cations show well resolved vibrational bands with a few wavenumber widths—an order of magnitude less than those previously obtained in solid matrices or molecular beams by tagging techniques. Comparison with the previous studies of free and tagged CH2+, CH3+, C2H2+, C2H3+, and C2H4+ cations shows that the helium matrix typically introduces a shift in the vibrational frequencies of less than about 20 cm−1, enabling direct comparisons with the results of quantum chemical calculations for structure determination. This work demonstrates a facile technique for the production and spectroscopic study of diverse carbocations, which act as important intermediates in gas and condensed phases. [ABSTRACT FROM AUTHOR]

Here, we describe our pulsed helium droplet apparatus for spectroscopy of molecular ions. Our approach involves the doping of the droplets of about 10 nm in diameter with precursor molecules, such as ethylene, followed by electron impact ionization. Droplets containing ions are irradiated by the pulsed infrared laser beam. Vibrational excitation of the embedded cations leads to the evaporation of the helium atoms in the droplets and the release of the free ions, which are detected by the quadrupole mass spectrometer. In this work, we upgraded the experimental setup by introducing an octupole RF collision cell downstream from the electron impact ionizer. The implementation of the RF ion guide increases the transmission efficiency of the ions. Filling the collision cell with additional He gas leads to a decrease in the droplet size, enhancing sensitivity to the laser excitation. We show that the spectroscopic signal depends linearly on the laser pulse energy, and the number of ions generated per laser pulse is about 100 times greater than in our previous experiments. These improvements facilitate faster and more reproducible measurements of the spectra, yielding a handy laboratory technique for the spectroscopic study of diverse molecular ions and ionic clusters at low temperature (0.4 K) in He droplets. [ABSTRACT FROM AUTHOR]

The cross sections and rate coefficients for dielectronic recombination (DR) and electron-impact excitation processes of helium-like isoelectronic sequence are systematically investigated using the relativistic distorted-wave approach. The detailed DR resonance energies, resonance strengths, cross sections, and plasma rate coefficients are presented for the twelve abundant astrophysical elements including C4+, O6+, Ne8+, Mg10+, Si12+, S14+, Ar16+, Ca18+, Ti20+, Cr22+, Fe24+, and Ni26+ ions, encompassing the DR processes due to K-shell 1s → 2l (∆n = 1), 1s → 3l (∆n = 2), and 1s → 4l (∆n = 3) excitations. The theoretical results are compared with the existing experimental measurements, excellent agreements are obtained. With the same approach, the direct and resonant electron-impact excitation cross sections associated with 1s → nl core excitations are also calculated for the helium-like C4+ to Ni26+ ions mentioned above. It is found that the resonant contribution is significant. The present results are suitable for modeling of astrophysical and fusion plasma. [ABSTRACT FROM AUTHOR]