Cl′+HCl( v =1, j =3)→Cl′H( v ′, j ′)+Cl reaction dynamics over an extended collision energy range

Quasiclassical trajectory calculations have been used to model the Cl′+HCl(v=1, j=3) →Cl′H(v′, j′)+Cl exchange reaction dynamics over the 0–1.5 eV collision energy range. A kinematic constraint, which results from the H+LH mass combination, forces the reaction to strongly conserve initial vibrationa...

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Bibliographic Details
Published in:The Journal of chemical physics 1993-07, Vol.99 (1), p.244-253
Main Authors: Aker, Pamela M., Fulmer, John P.
Format: Article
Language:English
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Summary:Quasiclassical trajectory calculations have been used to model the Cl′+HCl(v=1, j=3) →Cl′H(v′, j′)+Cl exchange reaction dynamics over the 0–1.5 eV collision energy range. A kinematic constraint, which results from the H+LH mass combination, forces the reaction to strongly conserve initial vibrational excitation, independent of collision energy. This kinematic constraint is weaker than forces induced by the reaction potential anisotropy however, for the reaction does not strongly conserve initial rotational excitation. Reaction proceeds via two mechanisms which are classified as direct (single H atom exchange) and indirect (multiple H atom exchanges). Approximately 30% of the reaction proceeds via indirect exchange, independent of collision energy.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.466219