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Ab initio study of the potential energy surface for the OH+CO-->H+CO2 reaction.

Authors
  • Song, Xinli
  • Li, Jicun
  • Hou, Hua
  • Wang, Baoshan
Type
Published Article
Journal
The Journal of chemical physics
Publication Date
Sep 07, 2006
Volume
125
Issue
9
Pages
94301–94301
Identifiers
PMID: 16965074
Source
Medline
License
Unknown

Abstract

Potential energy surface for the reaction OH+CO-->H+CO2 has been calculated using the complete active space self-consistent-field and multireference configuration interaction methods with the correlation consistent triple-, quadruple-, and quintuple-zeta basis sets. A specific- reaction-parameters density functional theory has been suggested, in which the B3LYP functional is reoptimized to give the highly accurate potential energy surface with less computational efforts.

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