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Now showing items 61-70 of 208
Aufsatz
Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method
(1988)
We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points.
Aufsatz
Spin-polarized Hartree-Fock-Slater calculations in atoms and diatomic molecules with the finite element method
(1990)
We present spin-polarized Hartree-Fock-Slater calculations performed with the highly accurate numerical finite element method for the atoms N and 0 and the diatomic radical OH as examples.
Aufsatz
Solution of the time dependent Dirac-Fock-Slater equation for many-electron collisions systems using a time window method
(1994)
We present a new scheme to solve the time dependent Dirac-Fock-Slater equation (TDDFS) for heavy many electron ion-atom collision systems. Up to now time independent self consistent molecular orbitals have been used to expand the time dependent wavefunction and rather complicated potential coupling matrix elements have been neglected. Our idea is to
minimize the potential coupling by using the time dependent electronic density to generate molecular basis functions. We present the first results for 16 MeV S{^16+} on Ar.
Aufsatz
Ionization potentials and radii of atoms and ions of element 104 (unnilquadium) and of hafnium (2+) derived from multiconfiguration Dirac-Fock calculations
(1990)
Multiconfiguration relativistic Dirac-Fock (MCDF) values have been computed for the first four ionization potentials (IPs) of element 104 (unnilquadium) and of the other group 4 elements (Ti, Zr, and Hf). Factors were calculated that allowed correction of the systematic errors between the MCDF IPs and the experimental IPs. Single "experimental" IPs evaluated in eV (to ± 0.1 eV) for element 104 are: [104(0),6.5]; [104( 1 + ),14.8]; [104(2 + ),23.8]; [104(3 + ),31.9]. Multiple experimental IPs evaluated in eV for element ...
Aufsatz
First results of experimental and theoretical investigations on sextet states of doubly-excited five-electron ions
(1992)
In continuation of our previous work on doubly-excited ions with three and four electrons we present the first results on optical transitions in the term system of doubly-excited ions with five electrons. Transitions between such sextet states were identified in beam-foil spectra of the ions nitrogen, oxygen and fluorine. Assignments were first established by comparison with Multi-Configuration Dirac-Fock calculations. Later assignments were aided by Multi-Configuration Hartree-Fock calculations (see the contribution ...
Aufsatz
Further investigations on doubly excited four-electron ions: beam-foil experiment and MCDF theory
(1991)
In continuation of our previous work on the quintet transitions 1s2s2p^2 ^5 P-1s2s2p3d ^5 P^0, ^5 D^0, results on other n = 2 - n' = 3 quintet transitions for elements N, 0 and F are presented. Assignments have been established by comparison with Multi-Configuration Dirac-Fock calculations. High spectral resolution on beam-foil spectroscopy was essential for the identification of most of the lines. For some of the quintet lines decay curves were measured, and the lifetimes extracted were found to be in reasonable ...
Aufsatz
Study of 3d - 4f and 3d - 5f quartet and doublet transitions of doubly excited three-electron ions
(1989)
We present the first observation of optical transitions between doubly excited doublet states in the term systems N V, 0 VI and F VII. The spectra were produced by foil excitation of fast ion beams. The assignment of the spectral lines was made by comparison with the results of MCDP calculations along the isoelectronic sequence. The same method also led to the identification of two 3d - 4f quartet transitions in Mg X.
Aufsatz
Molecular effects on the cross section for pair production and their importance in the evaluation of the total photonuclear cross section of {^16}O in the {\delta-resonance} region
(1988)
The screening correction to the coherent pair-production cross section on the oxygen molecule has been calculated using self-consistent relativistic wave functions for the one-center and two-center
Coulomb potentials. It is shown that the modification of the wave function due to molecular binding and the interference between contributions from the two atoms have both sizeable effects on the screening correction. The so-obtained coherent pair-production cross section which makes up the largest part of the total atomic ...
Aufsatz
Influence of the interaction potential on simulated sputtering and reflection data
(1992)
The TRIM.SP program which is based on the binary collision approximation was changed to handle not only repulsive interaction potentials, but also potentials with an attractive part. Sputtering yields, average depth and reflection coefficients calculated with four different potentials are compared. Three purely repulsive potentials (Meliere, Kr-C and ZBL) are used and an ab initio pair potential, which is especially calculated for silicon bombardment by silicon. The general trends in the calculated results are similar ...
Aufsatz
Auger transitions in Li-like and Be-like ions
(1975)
Measurements of the Auger decay of beam-foil excited Be II and Be I levels are reported along with a proposed assignment of the experimental spectra. The Li I, Be II and Be III (1s 2s^2) ^2 S \rightarrow (1s^2 2s)^2 S Auger transitions as presented in this letter represents the first observation of such states in positive ions with Z \le 5.