✦ LIBER ✦

Quasi-relativistic modeltotential approach. Spin-orbit effects on energies and geometries of several di- and tri-atomic molecules

✍ Scribed by P. Hafner; P. Habitz; Y. Ishikawa; E. Wechsel-Trakowski; W.H.E. Schwarz

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 445 KB
Volume: 80
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)80115-7

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✦ Synopsis

Calculations on ground and valenceexcited states of Au+ 2, 'I-12 and Pbz, and on the ground states of HgCIZ, PbClz and PbK2 have been performed within the Kramer?,-restricted selGconsistent-field approach using B quasi-relativitlstic model-potential hamiItonian. The influence of spin-orbit coupling on molecular orbit&, bond energies and geometries is discussed.