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MEP–MPE potential energy surface for the Cl + CH 4 → HCl + CH 3 reaction
Author(s) -
Garcia Ernesto,
Sánchez Carlos,
Rodríguez Aurelio,
Laganà Antonio
Publication year - 2005
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.20808
Subject(s) - potential energy surface , ab initio , potential energy , energy (signal processing) , chemistry , quantum , computational chemistry , surface (topology) , function (biology) , path (computing) , density functional theory , energy profile , thermodynamics , atomic physics , physics , quantum mechanics , mathematics , geometry , computer science , organic chemistry , evolutionary biology , biology , programming language
A potential energy functional based on a many‐process expansion minimum energy path approach has been fitted to the ab initio potential energy values of the Cl + CH 4 system. The functional form adopted, the parameters of the fitted surface, and the variation of the cone of acceptance as a function of relevant parameters are discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006