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The intrinsic reaction coordinate approach in polyatomic reaction dynamics
Author(s) -
Yamashita Koichi,
Yamabe Tokio
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.560240818
Subject(s) - polyatomic ion , reaction coordinate , formic acid , chemistry , reaction dynamics , molecular dynamics , computational chemistry , dynamics (music) , ab initio , decomposition , chemical physics , ion , molecule , physics , organic chemistry , acoustics
The intrinsic reaction coordinate (mc) approach in polyatomic reaction dynamics is investigated based on “vibrational frequency (VF) correlation diagrams” which demonstrate the frequency changes of the vibrational modes normal to the IRC. Ab initio calculations of the correlation diagrams for the chemically reacting systems, CH 3 + H 2 → CH 4 + H and the decomposition of formic acid, are performed and the qualitative features of the reaction dynamics are discussed.