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A quasiclassical trajectory study of the collisional dissociation of H 2 by H atoms
Author(s) -
Dove John E.,
Mandy Margot E.
Publication year - 1986
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550180909
Subject(s) - dissociation (chemistry) , chemistry , excited state , atomic physics , diatomic molecule , bond dissociation energy , internal energy , potential energy surface , translational energy , potential energy , molecule , thermodynamics , physics , organic chemistry
The collision induced dissociation of H 2 by H atoms was studied by quasiclassical trajectories using the Liu‐Siegbahn‐Truhlar‐Horowitz potential energy surface. Dissociation cross sections were obtained for five highly internally excited initial states of H 2 for translational energies up to 100 kcal mol −1 . Rate constants for dissociation out of these states were calculated for temperatures of 1000 to 10,000 K. Initial internal energy strongly enhances the probability of collisional dissociation, vibrational energy being more effective than rotational. The results are compared to those from a similar study of the H 2 −He system, and are discussed in relation tothe respective potential energy surfaces. The implications for the kineticsof thermal dissociation are also considered.