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Application of virial scaling to calculation of diatomic forces and force constants

TitleApplication of virial scaling to calculation of diatomic forces and force constants
Publication TypeJournal Article
Year of Publication1969
AuthorsThorhallsson, J, Chong, DP
JournalChemical Physics Letters
Volume4
Pagination405-407
Date PublishedDec
Type of ArticleArticle
ISBN Number0009-2614
Abstract

The scaling procedure is applied to configuration-interaction wavefunctions of LiH at rho = eta R = 2.75, 3.00, and 3.25. The force curve calculated from the scaled wavefunctions leads to improved values for the equilibrium internuclear separation and force constants.

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