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The TST‐CEQ calculations on the light‐heavy‐light H+ClH reaction
Author(s) -
Ju GuanZhi,
Bian WenSheng
Publication year - 1993
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19930110203
Subject(s) - chemistry , reaction rate constant , translational energy , atomic physics , vibrational energy , reaction rate , quantum , thermodynamics , molecule , quantum mechanics , kinetics , physics , biochemistry , organic chemistry , dissociation (chemistry) , catalysis
The calculated TST‐CEQ state‐selected reaction cross sections and rate constants for the exchange reaction of H+ClH are reported. It is found that, although the collinear probabilities exhibit the oscillating behaviour, the TST‐CEQ cross sections do not oscillate. Comparison of the different state‐selected cross sections at a constant total energy indicates that translational energy is more effective than vibrational energy in promoting the reaction H + ClH. We also find that, the larger the vibrational quantum number of the reactant, the larger the reactive rate constant k TST‐CEQ ( T, v ) is at a given temperature. The state‐selected rate constants are then averaged to yield the thermal rate constants which are shown to be in good agreement with our VTST calculations and those by Schwenke et al. ,