Molecular binding in the limit of very large spin-orbit interaction

J. Woods Halley, H. Shore

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4 Scopus citations

Abstract

Binding energies and electronic wavefunctions are found for diatomic and methanelike molecules under the restriction that the electronic configuration contains only j=l-1/2 states. Two models for a diatomic molecule are treated. In the first, the electronic configuration is a p state on one atom and the effect of the other atom is included by a crystal field. In the second model the configuration is an s state on one atom and a p state on the other. The magnitude of the spin-orbit interaction required to make the restriction to j=l-1/2 states a good approximation is found in each case. In the second case, the binding is reduced by a factor of 3 by the restriction. In the methane molecule the restriction to j=l-1/2 states requires the inclusion of d states in the configuration. The binding of the methane can be increased by a distortion and experimental evidence for such a distortion in GeH4 and SiH 4 is pointed out. Application of this approximation to the electronic structure of actinide complexes is briefly discussed.

Original languageEnglish (US)
Pages (from-to)597-604
Number of pages8
JournalThe Journal of chemical physics
Volume42
Issue number2
DOIs
StatePublished - 1965

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