| Autor: |
Kotzian, M., Rösch, N., Zerner, M. C. |
| Zdroj: |
Theoretica Chimica Acta; July 1992, Vol. 81 Issue: 4-5 p201-222, 22p |
| Abstrakt: |
Summary The Intermediate Nelgect of Differential Overlap model for spectroscopy has been extended to lanthanide complexes by including spin-orbit coupling. The method uses atomic spectroscopy and model Dirac-Fock calculations on the lanthanide atoms and ions to obtain ionization potentials, Slater-Condon factors and basis sets. The spin-orbit interaction strength, ?(nl), is acquired from atomic spectroscopy, and only one-center terms are formally included. Calculation then proceeds using one open-shell operator for all sevenf-orbitals initially assumed degenerate to generate starting non-relativistic molecular orbitals for the subsequent configuration-interaction and spin-orbit calculation. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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