The closed-orbit and the photoabsorption spectra of the Rydberg hydrogen atom between two parallel metallic surfaces

Using the closed orbit theory, we study the classical motion and calculatethe photoabsorption spectra of Rydberg hydrogen atom between two parallel metallic surfaces. The results show that the metallic surfaces have a significant effect on the photoabsorption process. When the distances between the hydrogen atom and the two metallic surfaces are close to a critical value dc, the number of the closed orbits is the greatest. When the distance larger or smaller than dc, the number of the closed orbits decreases and the absorption spectra are shown to exhibit a damping oscillation. This work is an interesting new application of closed-orbit theory and is of potential experimental interest.

Influence of Integral Instability of Kramers-Kronig Transformation on Photoabsorption Cross Sections

The photoabsorption cross sections of condensed atoms and molecules have proven to be dependent not only on the imaginary parts but also on the real parts of the polarizabilities due to the strong interatomie interactions in condensed environment. The real parts of the polarizabilities calculated usually by using the famous Kramers-Kronig transformation （KKT） from the photoabsorption cross sections of the isolated atoms are very sensitive to the accuracy of the implementation method of the infinite integral in the KKT. The influence of the integral instability of the KKT and the real part of the polarizability on the variation of the photoabsorption cross sections with the number density and the structure of the condensed matter has been studied in the present work for the first time. The conclusion is that the integration method with interpolation has given more reasonable results than the direct truncation method if some appropriate interpolation functions have been used. Some notes and conclusions have also been given for the applications of the alternative coupled expressions of photoabsorption cross sections.

Photoabsorption Spectra of Si_n and Si_nO (n ≤ 5)

The photoabsorption spectra have been calculated for Sis and SilO （n ≤ 5） clusters using time-dependent density-function theory. Our studies suggest that Sin-1 O clusters are relatively stable than those of corresponding Sis clusters. Moreover, substantial differences are observed among the absorption spectra of different molecules in the energy region （0 - 8 eV）. Comparing two different exchange-correlation potentials, local-density and generalized-gradient approximations, both calculated optical spectra present the same spectral feature.

Variation of photoabsorption cross section of atomic silver from isolated to condensed conditions

The influence of the local-field on the photoabsorption cross section of the atomic silver is studied in detail by using the Clausius-Mossotti （CM） model and the Onsager model separately. The variations of the photoabsorption cross section of atomic silver with number density and radius of the environmental interaction cavity are studied systematically by using more general expressions for the photoabsorption cross sections, proposed by Sun et al recently. It has proved to be reasonable to model the optical response properties of bulky material by coupling the property of isolated atom with the environmental effects in the present work.

Density-dependent photoabsorption cross sections of atomic Xe

The evolution of the photoabsorption cross sections of atomic xenon with number densities varying from ideal gas to condensed matter has been studied by an alternative view in the present work. The alternative expressions of the photoabsorption cross sections presented by Sun et al recently were used with the local field models that has proven to be generalized easily to multiatoinic systems including molecules and condensed phase systems. The present results show that the variation of the photoabsorption cross sections of atomic xenon in the giant resonance region from the isolated to the condensed conditions is very small, which agrees well with the variation law of the solid and gas experiments.

Photoabsorption cross sections of the alkaline-earth-metal elements under strong interaction conditions

The strong interatomic interaction effects on photoabsorption cross sections of a private atom have been interpreted by the contribution of both the real and imaginary parts of atomic polarizability in the present work. Some unresolved differences between the photoabsorption cross sections of isolated atoms and those of condensed atoms, especially near thresholds and resonances, probably could be interpreted by the competition between the imaginary and real parts of atomic frequency-dependent polarizabilities.

First-principle Calculations of Structures and Photoabsorption Spectra of Neutral and Anionic Boron Clusters B_(10) and B_(10)^-

We apply the B3LYP, PBE1PBE and B3PW91 methods of density functional theory and time-dependent density functional theory within the local density approximation to the description of structures and photoabsorption spectra of B10 and B10. Several other properties, such as relative energies, average binding energies, average B-B bond lengths, have been also investigated. It is found that the ground state of B10 is quasi-planar structure with C2h symmetry, while the lowest energy state of B10 anion is quasi-planar structure with C1 symmetry. The average B-B bond lengths of the anion are very close to that of the corresponding neutral clusters. Substantial differences of photoabsorption spectra are observed between different isomers which can be used for comparison against future experimental investigations. And the spectra for the anionic clusters display a red shift with respect to the spectra of their corresponding neutral clusters.

Inner-shell photoabsorption spectra——A theoretical study to determine the geometry structure of the core excited methane

Based on multi-scattering self-consistent field method, the photoabsorption spectra near C 1s threshold of CH4(near-threshold structure) have been studied with the broken symmetry from Td. The most possible geometry of the core excited CH4** is determined as the C3v symmetry; the core excited CH4** molecules have the same bond angle (109.5? as that of the ground state CH4 and consist of one shorter bond length (1.91 a. u.) and three longer bond lengths (2.04 a. u.). The three longer bond lengths are almost the same as that of the ground state CH4, and the averaged bond length (2.01 a.u.) of core excited CH4** is shorter than that of the ground state CH4(2.06 a.u.).

A Theoretical Study of Super-Excited States of F2

In the framework of quantum defect theory, we study super-excited states of F2 molecules which can dissociate into F^＋ （^3P2,1,0） and F^-（^1 So） ion-pair. Based on our calculation, we present a vibrational resolved assignment of the high precision photofragment yield spectra for F^- from the F2 ion-pair production.

INVESTIGATION ON THE VALENCE STATE OF Ce ATOMIN BULK AND NANOCRYSTAL CeO_2 BY X-RAY ABSORPTION ANDPHOTOEMISSION

Valence band photoemission spectra (PES) for both bulk and nanocrystal CeO2 have been measured on and off resonance of Ce 4d-4f absorption edge. The PES show that the bulk and nanocrystal CeO2 of diameter ranging from 8nm to 50nm exhibit a peak near Fermi edge with binding energy of about 1.8eV. The 1.8eV peak shows a strong dependence on excitation energy, although it looks like the contribution of Ce3+ ion following the data reported in literatures. However, according to the results of resonance photoemission and X-ray absorption spectra at 1s edge, this electronic structure may be associated to the intermediate state charge transfer effects.

Attosecond transient absorption spectroscopy:Comparative study based on three-level modeling

In the present paper, the time-resolved transient absorption spectroscopy of helium atoms is investigated based on the three-level modeling. The helium atoms are subjected to an extreme ultraviolet （XUV） attosecond pulse and a time-delayed infrared （IR） few-cycle laser field. The odd excited state are populated from the ground state by the XUV pulse due to the dipole selection rule, and probed by the time-delayed IR laser. The time-resolved transient absorption spectroscopy based on the different coupling mechanism demonstrate some different features, the photoabsorption spectrum based on three-level model with rotating wave approximation （RWA） cannot repeat the fast oscillation and the sideband structure which have been observed in the previous experimental investigation. The dressing effect of IR laser pulse on the ground state can contribute new interference structures in the photoabsorption spectrum.

Li(2p←2s)+Na(3s)pressure broadening in the far-wing and line-core profiles

This work reports pressure-broadening line-wing and line-core of the lithium Li(2p←2s)resonance line perturbed by ground sodium Na(3s)atoms.In far-wing regions,the calculations are performed quantum-mechanically and are intended to examine the photoabsorption coefficients at diverse temperatures.The results show the existence of three satellites,in the blue wing near the wavelengths 470 nm and in the red wing around 862 nm and 1070 nm.For the line-core region,by adopting the simplified Baranger model,the line-width and line-shift rates are determined,and their variation law with temperature is examined.No published data were found to compare these results with.