A spin-orbit interaction enhanced INDO/S-CI technique: applications to main group and transition metal heteronuclear diatomic molecules
✍ Scribed by Manfred Kotzian; Notker Rösch; Russell M. Pitzer; Michael C. Zerner
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 447 KB
- Volume
- 160
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A recently reported double-group configuration interaction technique has been combined with the INDO/S method to afford a non-perturbational treatment of the spin-orbit interaction. Calculations are presented for the ground states and excited electronic states of various heteronuclear diatomic molecules. Spectroscopic data. transition energies. and spin-orbit splittings may be interpreted satisfactorly with this double-group enhanced INDO/S-CI approach. This is illustrated both for various main group diatomic molecules and for several low-lying excited states of titanium oxide.