Threshold scan of the Ne 2s-electron photoionization cross edition

The photoionization of the Ne 2s-electrons was studied from threshold to 1 eV above threshold. The technique of photon-induced fluorescence spectroscopy was applied. Pronounced structures were observed resulting from autoionization of doubly excited atomic states. A threshold cross section of 0.17 Mb was determined.

Photoionization of Kr near the 4s threshold: I. Experiment and LS coupling theory

Absolute cross sections for the transitions of the Kr atom into the 4s^1 and 4p^4nl states of the Kr^+ ion were measured in the 4s-electron threshold region by photon-induced fluorescence spectroscopy (PIFS). The cross sections for the transitions of the Kr atom into the 4s^1 and 4p^4nl states were also calculated, as well as the 4p^4nln'l' doubly excited states, in the frame of LS-coupling many-body technique. The cross sections of the doubly-excited atomic states were used to illustrate the pronounced contributions of the latter to the photoionization process, evident from the measurements. The comparison of theory and experiment led to conclusions about the origin of the main features observed in the experiment.

Three-electron radiative transitions

A new type of many-electron radiative transitions involving three electrons is predicted. The results of their investigation by many-body perturbation theory are presented. New spectral lines observed in the wavelength range of 37.5 to 54.0 nm by means of photon-induced fluorescence spectroscopy (PIFS) following the excitation of the Kr I 3d{^-1}np resonances are reported and compared with the predictions.

State-selective study of the direct double photoionization of the Ne valence shell

Cross sections for double photoionization of the Ne L shell into the 2s2p{^5 3}P^0} and ^1P^0 and the 2s^02p^6 ^1S^e states were measured for energies from threshold up to 150 eV, using photon induced fluorescence spectroscopy. Both 2s2p^5 channels were observed with comparable magnitude in contradiction to a propensity rule based on the Wannier-Peterkop-Rau theory. A comparison of the summed ^3P^0 and ^1P^0 cross sections with MBPT calculations results in a deviation of 50%.

Dirac-Fock-Slater calculations for the elements Z = 100, fermium, to Z = 173

Listed here for the elements Z = 100, fermium, to Z = 173 are energy eigenvalues and total energies found from relativistic Dirac-Fock-Slater calculations. The effect of high ionization on the energy eigenvalues is presented for two exarnples. The use of these tables in connection with the energy levels of superheavy elements and molecular orbital (MO) x-ray transitions in superheavy quasiatoms, is discussed. In addition, abrief comparison between the results of the Dirac-Fock-Slater and Dirac-Fock calculations is given.

{2p_\pi}-{2p_\sigma} crossing in heavy symmetric ion-atom collisions: I. Level structure

Ab initio self-consistent DFS calculations are performed for five different symmetric atomic systems from Ar-Ar to Pb-Pb. The level structure for the {2p_\pi}-{2p_\sigma} crossing as function of the united atomic charge Z_u is studied and interpreted. Manybody effects, spin-orbit splitting, direct relativistic effects as well as indirect relativistic effects are differently important for different Z_u. For the I-I system a comparison with other calculations is given.

Influence of the electronic shell structure on the elastic scattering of heavy ions

The interatomic potential of the system I - I at intermediate and small distances is calculated from atomic DFS electron densities within a statistical model. Structures in the potential, due to the electronic shells, are investigated. Calculations of the elastic differential scattering cross section for small angles and several keV impact energies show a detailed peak pattern which can be correlated to individual electronic shell interaction.

Electronic structure calculations of small AI_n (n = 2 - 8) clusters

The electronic states of small AI_n (n = 2 - 8) clusters have been calculated with a relativistic ab-initio MOLCAO Dirac-Fock-Slater method using numerical atomic DFS wave-functions. The excitation energies were obtained from a ground state calculation of neutral clusters, and in addition from negative clusters charged by half an electron in order to account for part of the relaxation. These energies are compared with experimental photoelectron spectra.

Relativistic effects in physics and chemistry of element 105. [Part] I.

A detailed study of the electronic structure and bonding of the pentahalides of group 5 elements V, Nb, Ta, and element 105, hahnium (and Pa) has been carried out using relativistic molecular cluster Dirac-Slater discrete-variational method. A number of calculations have been performed for different geometries and molecular bond distances. The character of the bonding has been analyzed using the Mulliken population analysis of the molecular orbitals. It is shown that hahnium is a typical group 5 element. In a great number of properties it continues trends in the group. Some peculiarities in the electronic structure of HaCl_5 result from relativistic effects.

Relativistic effects in physics and chemistry of element 105. [Part] II.

Relativistic self-consistent charge Dirac-Slater discrete variational method calculations have been done for the series of molecules MBr_5, where M = Nb, Ta, Pa, and element 105, Ha. The electronic structure data show that the trends within the group 5 pentabromides resemble those for the corresponding pentaclorides with the latter being more ionic. Estimation of the volatility of group 5 bromides has been done on the basis of the molecular orbital calculations. According to the results of the theoretical interpretation HaBr_5 seems to be more volatile than NbBr_5 and TaBr_5.

Relativistic effects in physics and chemistry of element 105. [Part] III.

Electronic structures of MOCl_3 and MOBr_3 molecules, where M = V, Nb, Ta, Pa, and element 105, hahnium, have been calculated using the relativistic Dirac-Slater discrete variational method. The character of bonding has been analyzed using the Mulliken population analysis of the molecular orbitals. It was shown that hahnium oxytrihalides have similar properties to oxytrihalides of Nb and Ta and that hahnium has the highest tendency to form double bond with oxygen. Some peculiarities in the electronic structure of HaOCl_3 and HaOBr_3 result from relativistic effects. Volatilities of the oxytrihalides in comparison with the corresponding pentahalides were considered using results of the present calculations. Higher ionic character and lower covalency as well as the presence of dipole moments in MOX_3 (X = Cl, Br) molecules compared to analogous MX_5 ones are the factors contributing to their lower volatilities.

Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.

Interpretation of the anisotropy of M MO radiation in slow I on Au collisions

A comparison between experimental and calculated spectral shape and energy dependence of the M MO x-ray anisotropy in heavy-ion collisions of I on Au is presented. The calculation is performed within the kinematic-dipole model of anisotropy using MO x-rays determined from SCF relativistic correlation diagrams.

Kr - Kr correlation diagram and its use in heavy-ion collisions

A realistic self-consistent charge correlation diagram calculation of the Kr{^2+} - Kr{^2+} system has been performed. We get excellent agreement for the 4(3/2)_u level with an experimentally observed MO level at large distances. Possible reasons for discrepancies between experiment and theory at small distances are discussed.