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A quasiclassical trajectory study of mode specific reaction rate enhancements in H + H 2 O ( v 1 v 2 v 3 ) → OH + H 2
Author(s) -
Elgersma H.,
Schatz G. C.
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.560200864
Subject(s) - excited state , chemistry , atomic physics , excitation , trajectory , cross section (physics) , reagent , physics , quantum mechanics
The quasiclassical trajectory method is used to determine the dependence of the cross section and threshold energy for reaction upon initial vibrational state for the reaction H + H 2 O( v 1 v 2 v 3 ) → OH + H 2 . A significant rate enhancement is found when any of the three modes or combinations thereof are excited, but the enhancement is larger when the symmetric stretch or bend modes are excited than when the asymmetric stretch is excited. Enhancement efficiencies (the ratio of threshold energy reduction to reagent excitation energy) vary from 60% for H 2 O(001) to ˜100% for H 2 O(020) and (100).