Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride

Author: Krauss M.   Neumann D.  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.27, Iss.4, 1974-04, pp. : 917-921

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Abstract

The optimized valence configuration method of Wahl and Das is applied to a study of the electronic structure of FH at the equilibrium internuclear separation. A compact eight configuration wave function is found to yield an accurate dissociation energy and dipole moment.