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The TST – CEQ calculations on the heavy‐light‐heavy Cl + HCl reaction
Author(s) -
Ju GuanZhi,
Chen DeZhan
Publication year - 1990
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.560380107
Subject(s) - chemistry , reaction rate constant , activation energy , thermodynamics , analytical chemistry (journal) , atomic physics , physics , kinetics , quantum mechanics , chromatography
In this paper, the TST – CEQ calculated results including the reactive cross sections and rate constants for the Cl + HCl reaction at the specified vibrational state of the HCl are presented. It is shown that the oscillatory behavior of the system in the three‐dimensional world does not appear, and the larger the vibrational quantum number of HCl, the smaller the cross sections ¯ Q TST – CEQ ( E , ν) are at a given total energy used in the calculations, but the larger the reactive rate, constants K TST – CEQ ( T , ν) are at a given temperature. The K TST – CEQ ( T, v ) is the same as when first published, and the average reactive rate constants K TST – CEQ ( T ) are close to the ones by Garrett and Schatz et al.