A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H+H2 reaction ranging in quality from double-zeta to the complete basis set limit

Steven L. Mielke, Bruce C. Garrett, Kirk A. Peterson

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123 Scopus citations

Abstract

A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H3 system was given. The surfaces, denoted A2, A3, A4, and CCI, were fitted to accurate MRCI energies of aug-cc-pVDZ, aug-cc-pVTZ, aug-cc-pVQZ, and complete basis set (CBS) quality was estimated. These new surfaces were compared to the earlier analytic H3 surfaces (LSTH, DMBE, BKMP, and BKMP2). The new surfaces displayed a considerably improved representation of the long-range anisotropy.

Original languageEnglish (US)
Pages (from-to)4142-4161
Number of pages20
JournalJournal of Chemical Physics
Volume116
Issue number10
DOIs
StatePublished - Mar 8 2002

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