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Premium The TST‐CEQ calculations on the light‐heavy‐light H+ClH reaction
Author(s)
Ju GuanZhi,
Bian WenSheng
Publication year1993
Publication title
chinese journal of chemistry
Resource typeJournals
PublisherWiley‐VCH Verlag GmbH & Co. KGaA
Abstract 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. ,
Subject(s)activation energy , atomic physics , biochemistry , catalysis , chemistry , dissociation (chemistry) , kinetics , molecule , organic chemistry , physics , quantum mechanics , reaction rate , reaction rate constant , thermodynamics , translational energy , vibrational energy
Language(s)English
SCImago Journal Rank1.28
H-Index41
eISSN1614-7065
pISSN1001-604X
DOI10.1002/cjoc.19930110203

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