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Rabbits have highly developed hindlimb muscles, whereas their bones are fragile, thus resulting in frequent hindlimb fractures. To repair these fractures, it is important to understand the arterial branching pattern of the femoral artery, as it provides the main blood supply to the hindlimb. Since the descriptions from prior studies are insufficient, the aim of the present study was to determine the detailed arterial branching pattern of the rabbit femoral artery. Therefore, to address this issue, we examined 30 male and 20 female New Zealand White rabbits after colored latex injections into the femoral artery. Results showed that the femoral artery gave rise to the pudendoepigastric trunk, along with the deep femoral, lateral circumflex femoral, superficial caudal epigastric, saphenous, descending genicular, and proximal and middle caudal femoral arteries, in conjunction with frequent individual variations. In all the observed halves, the last branch from the femoral artery was the distal caudal femoral artery. Individual variations in the branching pattern of these arteries occurred independently in the proximal and the distal portions of the femoral artery, and they were, respectively, categorized into four and three major types based on the number of the branching levels along the proximodistal axis of the femoral artery. The individual variations in the arterial branching pattern of the rabbit femoral artery that were demonstrated in the present study may provide an important anatomical basis for refining the orthopedic surgical procedure in the rabbit.

Rabbits have highly developed hindlimb muscles, whereas their bones are fragile, thus resulting in frequent hindlimb fractures. To repair these fractures, it is important to understand the arterial branching pattern of the femoral artery, as it provides the main blood supply to the hindlimb. Since the descriptions from prior studies are insufficient, the aim of the present study was to determine the detailed arterial branching pattern of the rabbit femoral artery. Therefore, to address this issue, we examined 30 male and 20 female New Zealand White rabbits after colored latex injections into the femoral artery. Results showed that the femoral artery gave rise to the pudendoepigastric trunk, along with the deep femoral, lateral circumflex femoral, superficial caudal epigastric, saphenous, descending genicular, and proximal and middle caudal femoral arteries, in conjunction with frequent individual variations. In all the observed halves, the last branch from the femoral artery was the distal caudal femoral artery. Individual variations in the branching pattern of these arteries occurred independently in the proximal and the distal portions of the femoral artery, and they were, respectively, categorized into four and three major types based on the number of the branching levels along the proximodistal axis of the femoral artery. The individual variations in the arterial branching pattern of the rabbit femoral artery that were demonstrated in the present study may provide an important anatomical basis for refining the orthopedic surgical procedure in the rabbit.

The hydrogen bonds of the imidazolium-ring H atoms of ionic liquids (ILs), 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amides ([Cnmim][TFSA], n = 2 to 12 where n represents the alkyl chain length), with the O atom of dimethyl sulfoxide (DMSO) have been elucidated using 1H, 13C, and 15N NMR spectroscopy and soft X-ray absorption and emission spectroscopy (XAS and XES). Density functional theory (DFT) calculations have been performed on an isolated DMSO molecule and two cluster models of [Cnmim]+-DMSO by hydrogen bonding to interpret the XES spectra for the [Cnmim][TFSA]-DMSO solutions. The 1H and 13C NMR chemical shifts of the imidazolium ring showed that deshielding of the ring H and C atoms is moderate as the DMSO mole fraction xDMSO increases to ∼0.8; however, it becomes more significant with further increase of xDMSO. This finding suggests that the hydrogen bonds of the three ring H atoms with the DMSO O atoms are saturated in solutions with xDMSO increased to ∼0.8. The 1H and 13C chemical shifts of the alkyl chains revealed that the electron densities of the chain H and C atoms gradually decrease with increasing xDMSO, except for the N1-bound carbon atom C7 of the chain. The 15N NMR chemical shifts showed that the imidazolium-ring N1 atom which is bound to the alkyl chain is shielded with increasing xDMSO in the range from 0 to 0.8 and is then deshielded with further increase of xDMSO. In contrast, the imidazolium ring N3 atom is simply deshielded with increasing xDMSO. Thus, the electron densities of the alkyl chain may be condensed at the C7 and N1 atoms of [Cnmim]+ by the hydrogen bonding of the ring H atoms with DMSO. The hydrogen bonding of DMSO with the ring results in low-energy shifts of the XES peaks of the O K-edge of DMSO. Small-angle neutron scattering experiments showed that [Cnmim][TFSA] and DMSO are homogeneously mixed with each other on the mesoscopic scale. This results from the strong hydrogen bonds of DMSO with the imidazolium-ring H atoms.

Bacteria are abundant in atmospheric waters and can be disseminated by precipitation to the surface of the Earth, potentially influencing ecosystems, public health and climate. However, data on bacterial communities in rainwater, especially on the association with weather, are very limited. In this study, rainwater was collected at the coastal city Kumamoto, southwestern Japan, in 2015. The bacterial communities in fourteen samples were identified using 16S rRNA sequencing and compared according to the rain types at the synoptic scale, i.e., cyclones, Meiyu and non-Meiyu stationary fronts, and typhoons. Diverse bacterial communities were present in all four types of rainwater and were dominated by the phyla Proteobacteria (37%), Bacteroidetes (16%), Cyanobacteria (14%), Actinobacteria (9%), Acidobacteria (8%) and Firmicutes (5%). Approximately half of the phyla (16 out of 33) were common among the rain types. The operational taxonomic units (OTUs) common among the four types of rainwater represented the majority (averagely 74%) of the sequences, indicating the predominance of common bacterial OTUs regardless of rain type. On the other hand, the synoptic weather systems and the origins of air masses associated with the rain likely resulted in distinct bacterial communities. High fractions of bacterial soil indicator taxa signified the large contribution of bacteria from soils. Genera containing ice nucleation-active bacteria were identified in all samples except one typhoon rain sample. Marine bacterial taxa, e.g., Pseudoalteromonas, Synechococcus and Marinobacter, were detected in several samples, indicating the dispersal of marine bacteria via clouds and rainwater. Fecal indicator bacteria were also detected in all samples. Thus, the bacteria in the four types of rainwater were characterized by largely overlapping communities with some differences in community composition, indicating that rain is an efficient pathway for the dissemination of bacterial communities in nature and links continental, marine and island ecosystems.

We perform theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectrum for carbonate and bicarbonate ions in aqueous solution at the oxygen K-edge. We perform structure sampling, and using an ab initio molecular dynamics simulation, we reproduce the solute-solvent model. Relative XES peak intensities with core-hole excited state molecular dynamics simulations are calculated using density functional theory. A comparison of several models shows that a cluster model with surrounding water can describe the experimental XES spectra, and these calculations provide electronic and molecular structure information in an aqueous solution.

The unique characteristics of an acetic acid/1-methylimidazole (1-MI) mixture, showing higher electrical conductivity than either neat acetic acid or neat 1-MI, yet consisting of electrically neutral molecules, are reported. We have applied soft X-ray spectroscopy to reveal the electronic states of acetic acid in the acetic acid/1-MI mixture at various mole fractions of acetic acid (χHOAc). The results show that the amount of acetic acid monomer increases in the region of especially high electrical conductivity and the amount of complex of acetic acid and 1-MI formed by sharing molecular orbitals increases in the low electrical conductivity region. There is a little amount of acetic acid monomer in the low electrical conductivity region because the complex inhibits acetic acid from creating its monomer. These results suggest the possibility that the acetic acid monomer is related to electrical conduction.

We have performed theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectra of liquid acetic acid at the oxygen K-edge (OCO,1s and OOH,1s). Structure sampling of an acetic acid cluster model was performed from the ab initio molecular dynamics trajectory. Relative XES intensities for the core–hole excited state dynamics simulations were calculated using density functional theory. We found that the theoretical XES spectra reproduced well the experimental spectra and that these calculations gave us electronic and molecular structure information about liquid acetic acid.

X-ray absorption and emission spectra of carbonate ions in aqueous solution were measured at two concentrations. The signals from the ion were extracted via selective excitation and background subtraction. The obtained spectral shape for the emission of the ion was well explained by DFT calculations.

Knowledge of hydrogen bonds is important in a wide range of scientific fields. However, information on the electronic state of hydrogen bonded molecules in liquids and solutions is still limited. We applied X-ray emission and absorption spectroscopy to observe the electronic state around oxygen of water and investigate the solvent dependence of occupied and unoccupied valence electronic states of water in acetonitrile, 3-methylpyridine, and ethylenediamine at room temperature under atmospheric pressure. Based on the direct comparison of the spectra, the pronounced variation of the unoccupied 2b2 state of water in acetonitrile and 3-methylpyridine was assigned to the difference of the dipole-dipole interaction and the donor hydrogen bond. For ethylenediamine solution, an enhancement of the peak structure in the post-edge region of X-ray absorption spectra and an evident shoulder structure on the higher energy side of the occupied 1b1 state in X-ray emission spectra were observed. Although ethylenediamine has two amino groups that can form the hydrogen bonds as a proton donor, the obtained results indicate that the amino groups of ethylenediamine also act as a proton acceptor in the hydrogen bond between water molecules. A systematic peak intensity variation of the pre-edge peak corresponding to the lowest unoccupied molecular orbital, 4a1, was also found through the comparison of three organic solvents. Since the peak intensity tends to decrease with increasing number of hydrogen bonds, the results can be interpreted by the covalency of hydrogen bonds.

We review recent studies using resonant inelastic X-ray scattering (RIXS) or also here denoted X-ray emission spectroscopy (XES) on liquid water and the assignment of the two sharp peaks in the lone-pair region. Using the excitation energy dependence we connect the two peaks to specific features in the X-ray absorption (XAS) spectrum which have independently been assigned to molecules in tetrahedral or distorted configurations. The polarization dependence shows that both peaks are of 1b 1 origin supporting an interpretation in terms of two structural species, tetrahedral or disordered, which is furthermore consistent with the temperature-dependence of the two peaks. We discuss effects of life-time vibrational interference and how this affects the two components differently and also leads to differences in the relative peak heights for H 2 O and D 2 O. We show furthermore that the inherent structure in molecular dynamics simulations contain the structural bimodality suggested by XES, but this is smeared out in the real structure when temperature is included. We present a discussion around alternative interpretations suggesting that the origin of the two peaks is related to ultrafast dissociation and show evidence that such a model is inconsistent with several experimental observations and theoretical concepts. We conclude that the peaks reflect a temperature-dependent balance in fluctuations between tetrahedral and disordered structures in the liquid. This is well-aligned with theories of water under supercooled conditions and higher pressures where water might exist as high- or low-density liquid with different possibilities for a transition between them. With the present work we provide a link between established models for supercooled water, where water's anomalies become extreme, and ambient water, where the anomalous contributions are weaker but still important.

The hydration structure of trimethylamine N-oxide (TMAO) in aqueous solutions has been investigated by means of soft X-ray spectroscopy and chemometric analysis. Soft X-ray absorption spectra in the O 1s region have a concentration-dependent shoulder at 533 eV, which is assigned to the 6a1 resonance of TMAO. Soft X-ray emission spectra acquired at this resonance comprise both TMAO and water components, with a prominent peak at 525.6 eV which is assigned to the emission caused by the 5e to O 1s transition. An apparent inverse concentration dependence of around 523 eV suggests that the electronic structure of water is modified by the strong interaction with TMAO. Such an effect has been included in the quantitative spectral analysis, called the classical least squares regression method, to obtain information on the hydration structure of the system. The analysis indicates that nine or more water molecules interact with a TMAO molecule. The present method offers a useful technique for probing the solvation structure around the solute which interacts strongly with the solvent.

Soft X-ray absorption spectroscopy (XAS) has been performed on the N K-edge of two imidazolium-based ionic liquids (ILs), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([C2mim][TFSA]) and 1-ethyl-3-methylimidazolium bromide ([C2mim][Br]), to clarify the electronic structures of the ILs. Soft X-ray emission spectroscopy (XES) has also been applied to the ILs by excitation at various X-ray energies according to the XAS spectra. It was possible to fully associate the XAS peaks with the XES peaks. Additionally, both XAS and XES spectra of the ILs were well reproduced by the theoretical spectra for a single-molecule model on [C2mim](+) and [TFSA](-) using density functional theory. The assignments for the XAS and XES peaks of the ILs were accomplished from both experimental and theoretical approaches. The theoretical XAS and XES spectra of [C2mim](+) and [TFSA](-) did not significantly depend on the conformations of the ions. The reproducibility of the theoretical spectra for the single-molecule model suggested that the interactions between the cations and anions are very weak in the ILs, thus scarcely influencing the electronic structures of the nitrogen atoms.

We have measured X-ray absorption spectra for acetic acid molecules in an organic solvent in order to study the effect of hydrogen-bonding formation. The spectral shapes distorted by saturation effect were compensated by using a new correction procedure for X-ray absorption based on the changes in the concentration of the samples. A resonance peak shift was observed when the acetic acid molecules formed a cyclic dimer in hexane solution, which is similar to the behavior of cluster molecules in vacuum. This is the first report on the XAS spectral changes due to cyclic dimer formation in a solution.

We evaluate proposed interpretations of previous X-ray emission spectroscopy (XES) data on liquid water. The split peak in the lone-pair orbital region has been interpreted in terms of either two different structural motifs, tetrahedral and distorted, or as due to core-hole-induced dissociative dynamics; here we add new data on a 1:1 H2O/D2O isotopic mixture and additional spectrum simulations including the core-hole-induced dynamics. The XES spectrum of HDO is quite nicely reproduced as the sum of spectra of H2O and D2O, which we interpret as that core-hole-induced dynamics contribute only to the peak shape and do not affect the intensity ratio between tetrahedrally coordinated and distorted. We find the simulation-based interpretation of the two lone-pair peaks as being of completely different symmetries, molecular 1b1 and dissociated 3a1, difficult to reconcile with the experimental intensities in the 1b2 and 3a1 spectral regions. We report extensive theoretical simulations of spectra probing both the distance and velocity quantum distributions of the internal OH stretch; sharp features not associated with the lone-pair, that are seen when the OH stretch is treated as a classical oscillator, become smeared out when the zero-point Franck–Condon profile and momentum distribution in the v = 0 level of the OH stretch are taken into account. This demonstrates that neglecting zero-point motion in simulating XES spectra of water generates artificially sharp structures. XES spectra of 1 M and 4 M hydrochloric acid (HCl) and sodium hydroxide (NaOH) are reported. These spectra indicate that dissociated species most likely can be excluded as the origin of the double 1b1 peak structure. We thus argue that the experimental observation of two distinct peaks in the lone-pair region is less likely to be explained by an unstructured continuum model of the liquid, but is easily explained within a two-component fluctuating model.

The effects of adding an “inversely antagonistic” salt, tetraphenylphosphonium chloride (PPh4Cl), to a binary mixture of deuterated water and 3-methylpyridine were investigated by visual inspection...

We developed a spectro-electrochemical cell for X-ray absorption and X-ray emission spectroscopy, which are element-specific methods to study local electronic structures in the soft X-ray region. In the usual electrochemical measurement setup, the electrode is placed in solution, and the surface/interface region of the electrode is not normally accessible by soft X-rays that have low penetration depth in liquids. To realize soft X-ray observation of electrochemical reactions, a 15-nm-thick Pt layer was deposited on a 150-nm-thick film window with an adhesive 3-nm-thick Ti layer for use as both the working electrode and the separator window between vacuum and a sample liquid under atmospheric pressure. The designed three-electrode electrochemical cell consists of a Pt film on a SiC window, a platinized Pt wire, and a commercial Ag|AgCl electrode as the working, counter, and reference electrodes, respectively. The functionality of the cell was tested by cyclic voltammetry and X-ray absorption and emission spectroscopy. As a demonstration, the electroplating of Pb on the Pt/SiC membrane window was measured by X-ray absorption and real-time monitoring of fluorescence intensity at the O 1s excitation.

High-resolution resonant inelastic x-ray scattering (RIXS) and low-energy photoemission spectra of oxygen molecules have been measured for investigating the electronic structure of Rydberg states in the O 1s → σ* energy region. The electronic characteristics of each Rydberg state have been successfully observed, and new assignments are made for several states. The RIXS spectra clearly show that vibrational excitation is very sensitive to the electronic characteristics because of Rydberg-valence mixing and vibronic coupling in O2. This observation constitutes direct experimental evidence that the Rydberg-valence mixing characteristic depends on the vibrational excitation near the avoided crossing of potential surfaces. We also measured the photoemission spectra of metastable oxygen atoms (O*) from O2 excited to 1s → Rydberg states. The broadening of the 4p Rydberg states of O* has been found with isotropic behavior, implying that excited oxygen molecules undergo dissociation with a lifetime of the order of 10 fs in 1s → Rydberg states.

High-resolution O 1s resonant inelastic x-ray scattering spectra of liquid H2O, D2O, and HDO, obtained by excitation near the preedge resonance show, in the elastic line region, well-separated multiple vibrational structures corresponding to the internal OH stretch vibration in the ground state of water. The energy of the first-order vibrational excitation is strongly blueshifted with respect to the main band in the infrared or Raman spectra of water, indicating that water molecules with a highly weakened or broken donating hydrogen bond are correlated with the preedge structure in the x-ray absorption spectrum. The vibrational profile of preedge excited HDO water is well fitted with 50%±20% greater OH-stretch contribution compared to OD, which strongly supports a preference for OH being the weakened or broken H-bond in agreement with the well-known picture that D2O makes stronger H-bonds than H2O. Accompanying path-integral molecular dynamics simulations show that this is particularly the case for strongly asymmetrically H-bonded molecules, i.e., those that are selected by preedge excitation.

Structure of acetic acid (AA) and methyl formate (MF) in the liquid phase is studied using X-ray absorption spectroscopy (XAS) and X-ray emission spectroscopy (XES) experimentally and theoretically. Two distinct XES spectra are observed by tuning photon energy for both molecules. Model structure in the liquid phase is constructed using the classical and first principle molecular dynamics simulations, and XES spectra are calculated using density functional theory. Calculated XES spectra are consistent with experimental ones. The effect of core-hole induced excited state molecular dynamics are discussed.

Rydberg-valence (RV) mixing and doublet-quartet (DQ) interchannel coupling in the core-excited states of triplet open-shell O2 are experimentally and theoretically unveiled through the resonant ine ...

The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different excitation energies for both D(2)O and H(2)O water. In contrast to predictions based on a narrow range of local water structures where the two peaks would be of different molecular orbital symmetry and arise from, respectively, intact and dissociated molecules, we show that the two peaks in the lone-pair region are both of lone-pair 1b(1) orbital symmetry. The results support the interpretation that the two peaks appear due to fluctuations between two distinct different main structural environments.

An extremely high resolution flat field type slit less soft x-ray emission spectrometer has been designed and constructed for the long undulator beamline BL07LSU in SPring-8. By optimizing the ruling parameters of two cylindrical gratings, a high energy resolution ΔE < 100 meV and/or an E/ΔE ∼ 10 000 are expected for the energy range of 350 eV – 750 eV taking into account the broadening by the spatial resolution (25 μm) of a CCD detector. A coma-free operation mode proposed by Strocov et al., is also applied to eliminate both defocus and coma aberrations. The spectrometer demonstrated experimentally that E/ΔE = 10 050 and 8046 for N 1s (402.1 eV) and Mn 2p (641.8 eV) edges, respectively.

In light of the recent finding of the discrepancies between theory and experiment in the Δ2p and Δ3p fine-structure splitting energies of muonic 208Pb, we have studied the effect of the electromagnetic transverse interaction on the nuclear-polarization energy shifts of muonic 208Pb. The reasons for this study are that the electric transverse interaction interferes coherently with the Coulomb interaction giving rise to large nuclear-polarization energy shifts, and that the transverse interaction may give nuclear-polarization energies of different muon-spin dependences from those of the Coulomb interaction. The calculation is based on the transition charge and current densities constructed from the random-phase approximation with the density-dependent contact interaction of Migdal and with particle-hole excitations of nearly a full 3 h ω space. The real part of the Feynman propagator was employed in the electromagnetic transverse interaction. The transverse interaction is found to explain 111 eV of the Δ2p binding-energy anomaly, which is one third of the total discrepancy, while it reduces the Δ3p anomaly by 32 eV. Large portions ofthe discrepancies still remain in both cases.

A new type of collector optics was developed for grazing incident x-ray emission spectrometer. The collector optics used two cylindrical mirrors to add two extra light paths while keeping the center light path that directly illuminates the grating. The design and properties of the spectrometer using the triple-path collector optics were evaluated using ray-tracing simulations, and validity of this design in terms of throughput and energy resolution was confirmed by the experimentally obtained spectra.

Soper et al. (1) propose that the rise in the structure factor S(Q) at low Q in the small-angle x-ray scattering (SAXS) data reported in ref. 2 is caused by stochastic number fluctuations present in all liquids and that these fluctuations are not qualitatively different for water. Water, however, exhibits enhanced number density fluctuations both at higher and lower temperatures. Clearly, the driving force cannot be the same in both temperature regimes. In ref. 2, we suggest that the balance between minimizing enthalpy (tetrahedral regions) and entropy (disordered regions) provides the driving force dominating at low temperatures and that cooperatively enhanced H bonds associated with lower-density, tetrahedral regions may play an important role.

Electronic structures of a silicon-oxynitride (SiON) layer ($\ensuremath{\sim}0.6\text{ }\text{nm}$ in thickness) epitaxially grown on $6H\text{-SiC}(0001)$ were investigated on atomic-layer scale using soft x-ray absorption spectroscopy and x-ray emission spectroscopy (XAS and XES) and first-principles calculations. The SiON layer has a hetero-double-layered structure: an interfacial silicon nitride layer and a silicon oxide overlayer. The element-specific XAS and XES measurements revealed layer-resolved energy-band profiles. Measured gap sizes are $6.3\ifmmode\pm\else\textpm\fi{}0.6\text{ }\text{eV}$ at the nitride layer and $8.3\ifmmode\pm\else\textpm\fi{}0.8\text{ }\text{eV}$ at the oxide layer. The nitride and oxide layers have almost the same energy of conduction-band minimum (CBM) being $\ensuremath{\sim}3\text{ }\text{eV}$ higher than CBM of the SiC substrate. The energy-band profiles of the SiON layer are qualitatively reproduced by the calculations. The calculations show that broadening of bandgap of the substrate occurs only at an interfacial SiC bilayer.

A study of the excitation energy dependence of resonant X-ray emission spectra across the O1s absorption edge in combination with X-ray absorption spectroscopy and density functional theory reveals the site-specific valence electronic structure of liquid acetic acid under ambient conditions.

Small-angle X-ray scattering (SAXS) is used to demonstrate the presence of density fluctuations in ambient water on a physical length-scale of approximate to 1 nm; this is retained with decreasing temperature while the magnitude is enhanced. In contrast, the magnitude of fluctuations in a normal liquid, such as CCl4, exhibits no enhancement with decreasing temperature, as is also the case for water from molecular dynamics simulations under ambient conditions. Based on X-ray emission spectroscopy and X-ray Raman scattering data we propose that the density difference contrast in SAXS is due to fluctuations between tetrahedral-like and hydrogen-bond distorted structures related to, respectively, low and high density water. We combine our experimental observations to propose a model of water as a temperature-dependent, fluctuating equilibrium between the two types of local structures driven by incommensurate requirements for minimizing enthalpy (strong near-tetrahedral hydrogen-bonds) and maximizing entropy (non-directional H-bonds and disorder). The present results provide experimental evidence that the extreme differences anticipated in the hydrogen-bonding environment in the deeply supercooled regime surprisingly remain in bulk water even at conditions ranging from ambient up to close to the boiling point. Original Publication:C Huang, K T Wikfeldt, T Tokushima, D Nordlund, Y Harada, U Bergmann, M Niebuhr, T M Weiss, Y Horikawa, M Leetmaa, M P Ljungberg, O Takahashi, Annika Lenz, Lars Ojamäe, A P Lyubartsev, S Shin, L G M Pettersson and A Nilsson, The inhomogeneous structure of water at ambient conditions, 2009, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, (106), 36, 15214-15218.http://dx.doi.org/10.1073/pnas.0904743106Copyright: National Academy of Scienceshttp://www.nas.edu/

We report here the measurements of vibrationally resolved resonant x-ray emission spectra of core-excited N2 and O2 molecules in the 1s → π* resonance region. The measured spectra were compared with the simulated spectra calculated based on the lifetime-vibrational interference theory. We find that the specific excitation to the v' = 0 vibrational level in the intermediate core-hole state of N2 molecule leads to clear vibrational structure (V" = 0 − 3) in both of the final electronic X 1Σ+g (participator band) and a 1Πg (spectator band) states. In contrast to that, the excitation to higher-v' vibrational levels gives rise to the complicated structure in the resultant soft x-ray emission spectra. In the case of O2 molecule, we have observed some structures arising from the vibrational progression, but we find that much higher resolution for the spectrometer is needed to observe distinct vibrational levels.

Pronounced polarization dependence of the X-ray emission spectrum, which reflects the symmetry of the initial valence molecular orbital, was observed for acetic acid in acetonitrile solution under ambient conditions.

not Available.

We use resonant X-ray emission spectroscopy and model calculations to quantify the ligand: heme-Fe energy structure of aqueous myoglobins. For reduced (Fe 2+ ) and oxidized (Fe 3+ ) states, the removal or addition of an electron primarily involves charge changes on the ligand-site, and not the Fe-site. The results indicate a finite positive/negative charge-transfer energy Δ between the heme-Fe 3 d and ligand valence electronic states for Fe 2+ /Fe 3+ . Thus, the energy difference between the ligand and Fe 3 d states (+Δ or -Δ) determines the charge properties of myoglobins. The study provides a reliable method for characterizing ligand-metal binding of biological systems in solution.

Occupied valence electronic structures in the neutral and the anionic forms of aqueous acetic acid and their pH dependence under ambient condition are identified for the first time exploiting the site-selectivity of resonant X-ray emission spectroscopy (XES) in combination with calculation based on density functional theory (DFT).

The electronic structure of Co ions in Pt(3)Co alloy cathode catalysts for polymer electrolyte fuel cells (PEFCs) under different operation conditions has been investigated using X-ray absorption spectroscopy (XAS). The line shapes of the Co 2p XAS spectra indicate that the Co atoms in the cathode layer are predominantly metallic in all cells, and the spectrum of the first-operated cell is the most metallic among them. The Co 2p XAS spectra slightly change depending on the operation conditions, and the differences in the spectra can be explained by the presence of cobalt oxides. Decomposition analysis of the Co 2p XAS spectra reveals that the operation of Pt-Co PEFCs yields trivalently oxidised cobalt in the cathode layer.

The Δ − h formalism is applied to a systematic study of π-nucleus inelastic scattering. In the formal part of this work, the following basic excitation mechanisms are identified in π-nucleus inelastic scattering: coupling to the transition density, coupling to convection and magnetization currents and coupling to the spin-flux tensor. The properties of these modes of coupling are discussed, in particular implications of certain symmetries of the corresponding transition amplitudes. As an application, calculations are presented for various excitations in π − 12 C scattering in the resonance region. In the comparison with the data the interplay is emphasized between the nuclear structure aspects, on the one hand, and the reaction mechanisms contained in the Δ − h formalism, on the other hand.

First order polarization effects on E2, E4, E6, M3, M5, and M7 multipoles are calculated for the 16 O and 40 Ca cores and the multipole dependence of the polarization charges are investigated. It is concluded that such large negative E6 polarization charges as required in recent analyses can not be ascribed to the core polarization effects.

The role of the Δ-nucleus spin-orbit interaction in π -nucleus scattering is studied within the isobar-hole formalism. Due to the peripheral nature of the π -nucleus interaction, elastic scattering is very sensitive to the presence of such an L - S term. We report results for pion scattering on light nuclei in the resonance region. The systematics of the phenomenological Δ-nucleus optical potential are discussed.

The elastic and inelastic form factors for the ${0}^{+}$, ${2}^{+}$, and ${4}^{+}$ states in $^{12}\mathrm{C}$ were measured. The data were analyzed by treatment of the rotational excitation in the framework of the Nilsson model. We have obtained a single intrinsic state which satisfies simultaneously the observed form factors for the intraband transitions. The deformations were extracted directly from the charge distribution of the intrinsic state.

The data of elastic and inelastic electron scattering from 0+, 2+, 4+ states in 20Ne, 24Mg and 28Si were analyzed within a framework of the rotational model. The fits to the data are achieved by extending the Nilsson orbits to include higher oscillator states and introducing an additional Y4 deformation into the Nilsson field.