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Ab Initio Calculations of H 2 O → OH + H
Author(s) -
Alexander S. A.,
Matsen F. A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220842
Subject(s) - ab initio , chemistry , computational chemistry , ground state , bond dissociation energy , dissociation (chemistry) , potential energy , configuration interaction , ab initio quantum chemistry methods , atomic physics , molecule , physics , organic chemistry
The minimum energy path of the H 2 O( 1 A 1 ) → OH( 2 π) + H( 2 S ) ground‐state dissociation has been computed using SCSCF, SCSCF + CI, MCSCF, and MCSCF + PT methods with a double‐ and triple‐zeta basis.