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Aufsatz
Theoretical study of the physicochemical properties of the light transactinides
(1994)
A theoretical study of the physicochemical properties of elements 104, 105, and 106 and their compounds in the gas phase and aqueous solutions has been undertaken using relativistic atomic and molecular codes. Trends in properties such as bonding, ionization potentials, electron affinities, energies of electronic transitions, stabilities of oxidation states etc. have been defined within the corresponding chemical groups and within the transactinides.
These trends are shown to be determined by increasing relativistic ...
Aufsatz
Transitions between quintet states of doubly excited four-electron ions
(1990)
Following an earlier observation in F VI we identified the line pair 1s2s2p^2 {^5P}-1s2s2p3d {^5P^0}
, {^5D^0} for the elements N, O, Mg, and tentatively for A1 and Si in beam-foil spectra. Assignment was established by comparison with Multi-Configuration Dirac-Fock calculations along the isoelectronic sequence. Using this method we also identified some quartet lines of lithium-like ions with Z > 10.
Aufsatz
Calculations of the polycentric linear molecule H^2+_3 with the finite element method
(1993)
A fully numerical two-dimensional solution of the Schrödinger equation is presented for the linear polyatomic molecule H^2+_3 using the finite element method (FEM). The Coulomb singularities at the nuclei are rectified by using both a condensed element distribution around the singularities and special elements. The accuracy of the results for the 1\sigma and 2\sigma orbitals is of the order of 10^-7 au.
Aufsatz
Inclusive probability calculations for the K-vacancy transfer in collisions of S{^15+} on Ar
(1992)
Using the single-particle amplitudes from a 20-level coupled-channel calculation with ab initio relativistic self consistent LCAO-MO Dirac-Fock-Slater energy eigenvalues and matrix elements we calculate within the frame of the inclusive probability formalism impact-parameter-dependent K-hole transfer probabilities. As an example we show results for the heavy asymmetric collision system S{^15+} on Ar for impact energies from 4.7 to 16 MeV. The inclusive probability formalism which reinstates the many-particle aspect ...