First principles determination of the bound levels of Li-(H2)

Daniel T. Chang, G. Surratt, G. Ristroff, Gregory I. Gellene

Research output: Contribution to journalArticle

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Abstract

Ab initio calaculations were performed for the development of an analytical potential energy surface for the electrostatic region of the Li-+H2 interaction. It was observed that the Li-(H2) electrostatic complex has a linear minimum energy structure with a De of 64.44 cm-1. The bound levels of Li was mathematically determined and analogous results for the D2 and HD isotopologies were also presented.

Original languageEnglish
Pages (from-to)9188-9195
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number21
DOIs
StatePublished - Jun 1 2002

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