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

doi:10.1063/1.1432319

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

149 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 language	English (US)
Pages (from-to)	4142-4161
Number of pages	20
Journal	Journal of Chemical Physics
Volume	116
Issue number	10
DOIs	https://doi.org/10.1063/1.1432319
State	Published - Mar 8 2002

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10.1063/1.1432319

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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. / Mielke, Steven L.; Garrett, Bruce C.; Peterson, Kirk A.
In: Journal of Chemical Physics, Vol. 116, No. 10, 08.03.2002, p. 4142-4161.

Research output: Contribution to journal › Article › peer-review

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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

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