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Now showing items 1-10 of 99

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Aufsatz
Calculation of the hyperfine structure transition energy and lifetime in the one-electron Bi^82+ ion

(1993)

We calculate the energy and lifetime of the ground state hyperfine structure transition in one-electron Bi^82+ . The influence of
various distributions of the magnetic moment and the electric charge in the nucleus ^209_83 Bi on energy and lifetime is studied.

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

(American Institute of Physics, 1992)

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 ...

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Aufsatz
Influence of occupation number of single particle levels on K - K charge transfer in collisions of 90 keV - Ne{^9+} on Ne

(1991)

The influence of the occupation of the single
particle levels on the impact parameter dependent K - K charge transfer occuring in collisions of 90 keV Ne{^9+} on Ne was studied using coupled channel calculations.
The energy eigenvalues and matrixelements for the single particle levels were taken from ab initio self consistent
MO-LCAO-DIRAC-FOCK-SLATER calculations with occupation numbers corresponding to the single particle amplitudes given by the coupled channel calculations.

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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 ...

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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 ...

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Aufsatz
Multiple vacancy inclusive probabilities for the scattering system 16 MeV S{^16+} on Ar

(1991)

To evaluate single and double K-shell inclusive charge transfer probabilities in
ion-atom collisions we solve the time-dependent Dirac equation. By expanding the timedependent
wavefunction in a set of molecular basis states the time-dependent equation
reduces to a set of coupled-channel equations. The energy eigenvalues and matrix elements
are taken from self-consistent relativistic molecular many-electron Dirac-Fock-Slater calculations.
We present many-electron inclusive probabilities for different final ...

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Aufsatz
Relativistic ab initio calculations for ion-atom collisions

(Richard, Patrick (Hrsg.), 1993)

Within the independent particle model we solve the time-dependent single-particle
equation using ab initio SCF-DIRAC-FOCK-SLATER wavefunctions as a basis. To reinstate the many-particle aspect of the collision system we use the inclusive probability formalism to answer experimental questions. As an example we show an application to the case of S{^15+} on Ar where experimental data on the K-K charge transfer are available for a wide range of
impact energies from 4.7 to 90 MeV. Our molecular adiabatic calculations ...

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Aufsatz
Inclusive probabilities for the scattering system 16 MeV-S{^16+} on Ar

(1991)

We performed ab initio calculations of many particle inclusive probabilities for the scattering system 16 MeV-S{^16+} on Ar. The solution of the time-dependent DIRAC-FOCK-SLATER-equation is achieved via a set of coupled-channel equations with energy eigenvalues and matrix elements which are given by static SCF molecular many
electron calculations.

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

(American Institute of Physics, 1992)

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 ...

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Aufsatz
Reduced L_1 level width and Coster-Kronig yields by relaxation and continuum interactions in atomic zinc

(1992)

Calculations of the level width \gamma( L_1) and the f_12 and f_13 Coster-Kronig yields for atomic zinc have been performed with Dirac-Fock wave functions. For \gamma(L_1), a large deviation between theory and evaluated
data exists. We include the incomplete orthogonality of the electron orbitals as well as the interchannel interaction of the decaying states. Orbital relaxation reduces the total rates in all groups of the
electron-emission spectrum by about 10-20 %. Different, however, is the effect of the continuum ...