Coupled quasidiabatic potential energy surfaces for LiFH

Ahren W. Jasper, Michael D. Hack, Donald G. Truhlar, Piotr Piecuch

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

High-level ab initio calculations were presented for the coupled quasidiabatic potential energy surfaces for LiFH, using the multireference singles and doubles configuration interaction method. 140 contracted Gaussian functions were present in the basis set, and calculations were performed on a dense grid of ∼3500 nuclear geometries. By fitting physically motivated functional forms to the ab initio data for the two lowest-energy adiabatic states and explicity including long-range interactions, an analytic 2 × 2 quasidiabatic potential energy matrix was obtained.

Original languageEnglish (US)
Pages (from-to)8353-8366
Number of pages14
JournalJournal of Chemical Physics
Volume116
Issue number19
DOIs
StatePublished - Mar 15 2002

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