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2p π - 2p σ crossing in heavy symmetric ion-atom collisions (1982)

Morović, T. ; Sepp, W. -D. ; Fricke, B.

Springer

The European physical journal 304 (1982), S. 79-83

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ISSN: 1434-601X

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract 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 π - 2p σ crossing as function of the united atomic chargeZ u is studied and interpreted. Manybody effects, spin-orbit splitting, direct relativistic effects as well as indirect relativistic effects are differently important for differentZ u. For the I-I system a comparison with other calculations is given.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01432279

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An attempt on the calculation of relativistic potential energy curves: Noble gas difluorides (1980)

Euler, R. ; Fricke, B. ; Morović, T. ; [weitere]

Springer

The European physical journal 297 (1980), S. 101-104

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ISSN: 1434-601X

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract Total energy SCF calculations were performed for noble gas difluorides in a relativistic procedure and compared with analogous non-relativistic calculations. The discrete variational method with numerical basis functions was used. Rather smooth potential energy curves could be obtained. The theoretical Kr-F and Xe-F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF2 and XeF2 to within 2 eV.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01421465

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Ab initio many electron relativistic molecular DFS-calculations of inner shell MO-transitions (1984)

Fricke, B. ; Sepp, W. -D. ; Morović, T.

Springer

The European physical journal 318 (1984), S. 369-370

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ISSN: 1434-601X

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract Using a relativistic molecular DFS code we have calculated a self-consistent many electron relativistic correlation diagram of the system Cl-Ar. The resulting energy for the 2pπ-1sσ transition is in complete agreement with the experimental results of Schuch et al./1/. This definitely confirms their claim that they are able to measure this quantity from interference structures observed in quasi-molecular K-X-ray spectra.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01418097

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