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The Traditional Approximation of Rotation (TAR) is a treatment of the hydrodynamic equations of rotating and stably stratified fluids in which the action of the Coriolis acceleration along the direction of the entropy and chemical stratifications is neglected because it is weak in comparison with the buoyancy force. The dependent variables in the equations for the dynamics of gravito-inertial waves (GIWs) then become separable into radial and horizontal parts as in the non-rotating case. The TAR is built on the assumptions that the star is spherical (i.e. its centrifugal deformation is neglected) and uniformly rotating. We study the feasibility of carrying out a generalisation of the TAR to account for the centrifugal acceleration in the case of strongly deformed uniformly and rapidly rotating stars (and planets), and to identify the validity domain of this approximation. We built analytically a complete formalism that allows the study of the dynamics of GIWs in spheroidal coordinates which take into account the flattening of rapidly rotating stars by assuming the hierarchies of frequencies adopted within the TAR in the spherical case and by deriving a generalised Laplace tidal equation for the horizontal eigenfunctions of the GIWs and their asymptotic wave periods, which can be used to probe the structure and dynamics of rotating deformed stars with asteroseismology. Using 2D ESTER stellar models, we determine the validity domain of the generalised TAR as a function of the rotation rate of the star normalised by its critical angular velocity and its pseudo-radius. This generalisation allows us to study the signature of the centrifugal effects on GIWs in rapidly rotating deformed stars. We found that the effects of the centrifugal acceleration in rapidly rotating early-type stars on GIWs are theoretically detectable in modern space photometry using observations from Kepler., Comment: 17 pages, 14 figures, 1 table, abstract shortened for arXiv. Accepted for publication in A&A

The Kepler and TESS missions delivered high-precision, long-duration photometric time series for hundreds of main-sequence stars with gravito-inertial (g) pulsation modes. This high precision allows us to evaluate increasingly detailed theoretical stellar models. Recent theoretical work extended the traditional approximation of rotation (TAR), a framework to evaluate the effect of the Coriolis acceleration on g-modes, to include the effects of the centrifugal acceleration in the approximation of slightly deformed stars, which so far had mostly been neglected in asteroseismology. This extension of the TAR was conceived by rederiving the TAR in a centrifugally deformed, spheroidal coordinate system. We explore the effect of the centrifugal acceleration on g modes and assess its detectability in space-based photometry. We implement the new framework to calculate the centrifugal deformation of precomputed 1D spherical stellar structure models and compute the corresponding g-mode frequencies, assuming uniform rotation. The framework is evaluated for a grid of stellar structure models covering a relevant parameter space for observed g-mode pulsators. The centrifugal acceleration modifies the effect of the Coriolis acceleration on g modes, narrowing the equatorial band in which they are trapped. Furthermore, the centrifugal acceleration causes the pulsation periods and period spacings of the most common g modes (prograde dipole modes and r modes) to increase with values similar to the observational uncertainties in Kepler and TESS data. The effect of the centrifugal acceleration on g~modes is formally detectable in modern space photometry. Implementation of the new theoretical framework in stellar structure and pulsation codes will allow for more precise asteroseismic modelling of centrifugally deformed stars, to assess its effect on mode excitation, -trapping and -damping., Comment: 14 pages, 14 figures, 1 table. Resubmitted to A&A after a positive referee report

We report our survey of γ Dor stars from the 4-yr Kepler mission. These stars pulsate mainly in g modes and r modes, showing period-spacing patterns in the amplitude spectra. The period-spacing patterns are sensitive to the chemical composition gradients and the near-core rotation, hence they are essential for understanding the stellar interior. We identified period-spacing patterns in 611 γ Dor stars. Almost every star pulsates in dipole g modes, while about 30% of stars also show clear patterns for quadrupole g modes and 16% of stars present r mode patterns. We measure periods, period spacings, and the gradient of the period spacings. These three observables guide the mode identifications and can be used to estimate the near-core rotation rate. We find many stars are hotter and show longer period-spacing patterns than theory. Using the Traditional Approximation of Rotation (TAR), we inferred the asymptotic spacings, the near-core rotation rates, and the radial orders of the g and r modes. Most stars have a near-core rotation rate around 1 d−1and an asymptotic spacing around 4000 s. We also find that many stars rotate more slowly than predicted by theory for unclear reasons. 11 stars show rotational splittings with fast rotation rates. We compared the observed slope–rotation relation with the theory and find a large spread. We detected rotational modulations in 58 stars and used them to derive the core-to-surface rotation ratios. The interiors rotate faster than the cores in most stars, but by no more than 5%.

Rossby modes are the oscillations in a rotating fluid, whose restoring force is the Coriolis force. They provide an additional diagnostic to understand the rotation of stars, which complicates asteroseismic modelling. We report 82 $\gamma$\,Doradus stars for which clear period spacing patterns of both gravity and Rossby modes have been detected. The period spacings of both show a quasi-linear relation with the pulsation period but the slope is negative for the gravity modes and positive for the Rossby modes. Most Rossby modes have $k=-2, m=-1$. For only one star a series of $k=-1,m=-1$ modes is seen. For each pattern, the mean pulsation period, the mean period spacing, and the slope are measured. We find that the slope correlates with the mean period for Rossby mode patterns. The traditional approximation of rotation is used to measure the near-core rotation rate, assuming the star rotates rigidly. We report the near-core rotation rates, the asymptotic period spacings, and the radial orders of excited modes of these 82 main-sequence stars. The near-core rotation rates lie between $0.6\,\mathrm{d^{-1}}$ and $2.3\,\mathrm{d^{-1}}$. Six stars show surface rotation modulations, among which only KIC\,3341457 shows differential rotation while the other five stars have uniform rotations. The radial orders of excited modes show different distributions for the dipole and quadrupole gravity modes versus the Rossby modes.

Context. Stellar magnetic fields are one of the candidates often invoked to explain the missing transport of angular momentum observed in the models of stellar interiors. However, the properties of an internal magnetic field and the consequences of its presence on stellar evolution are largely unknown. Aims. We study the effect of an axisymmetric internal magnetic field on the frequency of gravity modes in rapidly rotating stars to check whether gravity modes can be used to detect and probe such a field. Methods. Rotation is taken into account using the traditional approximation of rotation and the effect of the magnetic field is computed using a perturbative approach. As a proof of concept, we compute frequency shifts due to a mixed (i.e. with both poloidal and toroidal components) fossil magnetic field for a representative model of a known magnetic, rapidly rotating, slowly pulsating B-type star, namely HD 43317. Results. We find that frequency shifts induced by the magnetic field scale with the square of its amplitude. A magnetic field with a near-core strength of order 150 kG (which is consistent with the observed surface field strength of order 1 kG) leads to signatures that are detectable in period spacings for high-radial-order gravity modes. Conclusions. The predicted frequency shifts can be used to constrain internal magnetic fields and offers the potential for a significant step forward in our interpretation of the observed structure of gravity-mode period spacing patterns in rapidly rotating stars., Comment: 9 pages, 5 figures, 1 table, accepted in A&A

The space-based Kepler mission provided four years of highly precise and almost uninterrupted photometry for hundreds of $\gamma$ Doradus stars and tens of SPB stars, finally allowing us to apply asteroseismology to these gravity mode pulsators. Without rotation, gravity modes are equally spaced in period. This simple structure does not hold in rotating stars for which rotation needs to be taken into account to accurately interpret the oscillation spectrum. We aim to develop a stellar-model-independent method to analyse and interpret the oscillation spectrum of $\gamma$ Dor and SPB stars. Within the traditional approximation of rotation, we highlight the possibility of recovering the equidistance of period spacings by stretching the pulsation periods. The stretching function depends on the degree and azimuthal order of gravity modes and the rotation rate of the star. In this new stretched space, the pulsation modes are regularly spaced by the stellar buoyancy radius. On the basis of this property, we implemented a method to search for these new regularities and simultaneously infer the rotation frequency and buoyancy radius. Tests on synthetic spectra computed with a non-perturbative approach show that we can retrieve these two parameters with reasonable accuracy along with the mode identification. In uniformly rotating models of a typical $\gamma$ Dor star, and for the most observed prograde dipole modes, we show that the accuracy on the derived parameters is better than 5% on both the internal rotation rate and the buoyancy radius. Finally, we apply the method to two stars of the Kepler field, a $\gamma$ Dor and an SPB, and compare our results with those of other existing methods. We provide a stellar-model-independent method to obtain the near-core rotation rate, the buoyancy radius and mode identification from g-mode spectra of $\gamma$ Dor and SPB stars., Comment: 15 pages, 9 figures, accepted for publication in A&A

The differentially rotating outer layers of stars are thought to play a role in driving their magnetic activity, but the underlying mechanisms that generate and sustain differential rotation are poorly understood. We report the measurement of latitudinal differential rotation in the convection zones of 40 Sun-like stars using asteroseismology. For the most significant detections, the stars' equators rotate approximately twice as fast as their mid-latitudes. The latitudinal shear inferred from asteroseismology is much larger than predictions from numerical simulations., 45 pages, 11 figures, 4 tables, published in Science

The Fourier spectrum of the $\gamma$-Dor variable KIC 5608334 shows remarkable frequency groups at $\sim$3, $\sim$6, $\sim$9, and 11--12\,d$^{-1}$. We explain the four frequency groups as prograde sectoral g modes in a rapidly rotating star. Frequencies of intermediate-to-high radial order prograde sectoral g modes in a rapidly rotating star are proportional to $|m|$ (i.e., $\nu \propto |m|$) in the co-rotating frame as well as in the inertial frame. This property is consistent with the frequency groups of KIC 5608334 as well as the period vs. period-spacing relation present within each frequency group, if we assume a rotation frequency of $2.2$\,d$^{-1}$, and that each frequency group consists of prograde sectoral g modes of $|m| = 1, 2, 3,$ and 4, respectively. In addition, these modes naturally satisfy near-resonance conditions $\nu_i\approx\nu_j+\nu_k$ with $m_i=m_j+m_k$. We even find exact resonance frequency conditions (within the precise measurement uncertainties) in many cases, which correspond to combination frequencies., Comment: 12 pages, 10 figures; accepted for publication in MNRAS

We propose a methodological framework to perform forward asteroseismic modeling of stars with a convective core, based on gravity-mode oscillations. These probe the near-core region in the deep stellar interior. The modeling relies on a set of observed high-precision oscillation frequencies of low-degree coherent gravity modes with long lifetimes and their observational uncertainties. Identification of the mode degree and azimuthal order is assumed to be achieved from rotational splitting and/or from period spacing patterns. This paper has two major outcomes. The first is a comprehensive list and discussion of the major uncertainties of theoretically predicted gravity-mode oscillation frequencies based on linear pulsation theory, caused by fixing choices of the input physics for evolutionary models. Guided by a hierarchy among these uncertainties of theoretical frequencies, we subsequently provide a global methodological scheme to achieve forward asteroseismic modeling. We properly take into account correlations amongst the free parameters included in stellar models. Aside from the stellar mass, metalicity and age, the major parameters to be estimated are the near-core rotation rate, the amount of convective core overshooting, and the level of chemical mixing in the radiative zones. This modeling scheme allows for maximum likelihood estimation of the stellar parameters for fixed input physics of the equilibrium models, followed by stellar model selection considering various choices of the input physics. Our approach uses the Mahalanobis distance instead of the often used $\chi^2$ statistic and includes heteroscedasticity. It provides estimation of the unknown variance of the theoretically predicted oscillation frequencies., Comment: Accepted for publication in The Astrophysical Journal Supplement Series, 45 pages, 2 tables, 18 figures

Space photometric time series of the most massive members of the young open cluster NGC 2264 allow us to study their different sources of variability down to the millimagnitude level and permits a search for Slowly Pulsating B (SPB) type pulsation among objects that are only a few million years old. Our goal is to conduct a homogeneous study of young B type stars in the cluster NGC 2264 using photometric time series from space in combination with high-resolution spectroscopy and spectropolarimetry obtained from the ground. The latter will be presented in a separate follow-up article. We performed frequency analyses for eleven B stars in the field of the young cluster NGC 2264 using photometric time series from the MOST, CoRoT and Spitzer space telescopes and the routines Period04 and SigSpec. We employ the MESA stellar evolution code in combination with the oscillation code GYRE to identify the pulsation modes for two SPB stars which exhibit short period spacing series. From our analysis we identify four objects that show SPB pulsations, five stars that show rotational modulation of their light curves caused by spots, one star that is identified to be a binary, and one object in the field of the cluster that is found to be a non-member Be star. In two SPB stars we detect a number of regularly spaced pulsation modes that are compatible with being members of a g mode period series. Despite NGC 2264's young age, our analysis illustrates that its B type members have already arrived on the zero-age main sequence (ZAMS). Our asteroseismic analysis yields masses between 4 and 6 Msun and ages between 1 and 6 million years, which agree well to the overall cluster age., 19 pages, 20 figures, accepted for publication in Astronomy & Astrophysics

Protein low-frequency vibrational modes are an important portion of a proteins' dynamical repertoire. Yet, it is notoriously difficult to isolate specific vibrational features in the spectra of proteins. Given an appropriately chosen model peptide, and using different experimental conditions, we can simplify the system and gain useful insights into the protein vibrational properties. Combining neutron scattering, depolarized light scattering, and molecular dynamics simulations, we analyse the low frequency vibrations of biological molecules, comparing the results from a small globular protein, lysozyme, and an amphiphilic peptide, NALMA, both in solution and in powder states. Lysozyme and NALMA present similar spectral features in the frequency range between 1 and 10 THz. With the aid of MD simulations, we assign the spectral features to methyl groups' librations (1-5 THz) and hindered torsions (5-10 THz) in NALMA. Our data also show that, while proteins display boson peak vibrations in both powder and solution forms, NALMA exhibits boson peak vibrations in powder form only. This provides insight into the nature of this feature, suggesting a connection of BP collective motions to a characteristic length scale of heterogeneities present in the system. These results provide context for the use of model peptide systems to study protein dynamics; demonstrating both their utility, and the great care that has to be used in extrapolating results observed in powder to solutions.

The pure rotational spectra of 1,1,1-trifluoro-2-butanone and its four C-13 isotopologues have been studied using the new chirped-pulsed Fourier transform microwave spectrometer at the University of Manitoba in combination with a conventional Balle-Flygare-type instrument. Quantum chemical calculations, at the MP2/6-311++G(d,p) level, were carried out to obtain information about the structure, relative stability, and difference in populations of the three lowest energy conformers corresponding to dihedral angles of 0 degrees, 82.8 degrees, and 119.2 degrees along the carbon back-bone. The observed spectra are that of conformer I (dihedral angle 0), and, based on analysis of the observed splitting, the V-3 barrier to internal rotation of the methyl group has been determined to be 9.380(5) kJ mol(-1). The spectroscopic constants of the five isotopologues were used to precisely derive the r(s) and partial r(0) geometries of this conformer based on an assumed planar carbon backbone (as supported by the spectra and ab initio calculations).

A compilation of the available spectroscopic millimeter- and submillimeter-wave data of the ground and first excited states of C-13(1)-methyl formate ((HCOOCH3)-C-13) has been carried out. The exhaustive analysis of the available transition lines of (HCOOCH3)-C-13 has led to the assignment of 7457 spectral lines by means of a global fit of 45 parameters, using the Rho-Axis Method and the BELGI-Cs code, with a resulting unitless standard deviation of 0.57. Over 1600 lines are included for the first time in the fit. In addition, the line strengths of spectral lines are also calculated using the most recent experimental measurement of the electric dipole moment. In conclusion, the present study represents a notable improvement with respect to previous (HCOOCH3)-C-13 spectral analyses. Therefore, the better accuracy of the present analysis may help the future identification of new (HCOOCH3)-C-13 lines in the interstellar and circumstellar media, and may contribute to decrease some of the spectral confusion due to these species in astronomical surveys.

The size of a series of typical substituents has been probed by dynamic NMR measurements of the barriers to aryl-aryl rotation of the corresponding biphenyls. The resulting B values are meaningful because only mono-ortho substituted compounds were investigated and thus the results are not compromised by the non-additivity of multiple steric effects. On the basis of the chosen model system ethynyl and cyano groups were found to be slightly smaller than a phenyl ring. In contrast, vinyl and, in particular, formyl groups proved to be larger than phenyl. The latter difference is due to the loss of conjugation forces at the planar transition state. Alpha-Hydroxyhexafluoroisopropyl is slightly more bulky than tert-butyl. Pentafluorophenyl and trifluoromethoxy exhibit nearly the same effective size as phenyl and methoxy, respectively. Trifluoromethyl is somewhat smaller than isopropyl.

The molecular structure and conformational properties of S -ethyl trifluorothioacetate, CF3 COSCH2 CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman). The experimental investigations were supplemented by ab initio (Møller Plesset of second order) and density functional theory quantum chemical calculations at different levels of theory. Both experimental and theoretical methods reveal two structures with Cs (anti, anti) and C1 (anti, gauche) symmetries, although there are disagreements about which is more stable. The electron diffraction intensities are best interpreted with a mixture of 51(3)% anti, anti and 49(3)% anti, gauche conformers. This conformational preference was studied using the total energy scheme and the natural bond orbital scheme. In addition, the infrared spectra of CF3 COSCH2 CH3 are reported for the gas, liquid and solid phases as well as the Raman spectrum of the liquid. Using calculated frequencies as a guide, evidence for both Cs and C1 structures is obtained in the IR spectra. Harmonic vibrational frequencies and scaled force fields have been calculated for both conformers. Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina Fil: Tuttolomondo, María Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina Fil: Wann, Derek A.. University of Edinburgh; Reino Unido Fil: Robertson, Heather E.. University of Edinburgh; Reino Unido Fil: Rankin, David W. H.. University of Edinburgh; Reino Unido Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Física; Argentina

Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefore, semi-empirical model Hamiltonians based on the zero-differential overlap (ZDO) approach such as the Pariser-Parr-Pople, CNDO, INDO, etc. provide attractive, and computationally tractable, alternatives to the ab initio treatment of large systems. In this paper we describe a Fortran 90 computer program developed by us, that uses CNDO/2 and INDO methods to solve Hartree-Fock(HF) equation for molecular systems. The INDO method can be used for the molecules containing the first-row atoms, while the CNDO/2 method is applicable to those containing both the first-, and the second-row, atoms. We have paid particular attention to computational efficiency while developing the code, and, therefore, it allows us to perform calculations on large molecules such as C_60 on small computers within a matter of seconds. Besides being able to compute the molecular orbitals and total energies, our code is also able to compute properties such as the electric dipole moment, Mulliken population analysis, and linear optical absorption spectrum of the system. We also demonstrate how the program can be used to compute the total energy per unit cell of a polymer. The applications presented in this paper include small organic and inorganic molecules, fullerene C_60, and model polymeric systems, viz., chains containing alternating boron and nitrogen atoms (BN chain), and carbon atoms (C chain)., 29 pages, 3 figures, to appear in Computer Physics Communications

The first spectroscopic study of the 3p (2) A ''(2) 2+ 1 REMPI spectrum. (C) 2007 Elsevier B.V. All rights reserved. Chemical Physics Letters

Ab initio calculations have been performed for both H-atom and Cl-atom abstraction reactions by the hydroxyl radical. Geometry optimization and vibrational frequencies analysis were performed for reactants, transition state and products at the MP2(full)/cc-pVTZ level of theory. On the basis of the ab initio data, the rate constants have been deduced over a wide temperature range, 200-2000 K, using conventional transition state theory, including Wigner tunneling correction and the hindered rotor approximation. Calculated transition state rate constants with Wigner tunneling correction are in good agreement with experimental results. The tunneling contribution becomes important at ambient temperatures, resulting in the exhibited non-Arrhenius behavior of the rate constant. (c) 2004 Elsevier B.V. All rights reserved. Chemical Physics

Homogeneous dimers of phenylsilane, formed in a rare-gas seeded supersonic expansion have been studied by laser resonant two-photon ionization combined with a time-of-flight mass spectrometer. The resonant intermediate states are the S-1 (270 nm) and S-2 (210 nm) ones. The ionization of phenylsilane monomer is inefficient at 210 nm whereas phenylsilane homo-dimers are resonantly ionized with high efficiency at this wavelength region. The wavelength dependence of the dimer at S-1

Two allylbenzene conformers have been identified using resonance-enhanced multiphoton ionization spectroscopy (REMPI) in a supersonic jet expansion. Their existence has been confirmed by the vibrational analysis of the S-1