ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Three dimensional quasiclassical trajectory calculations were carried our for the reactions Cl+T2, Cl+HT, and Cl+DT, using two LEPS potential energy surfaces which were previously used in trajectory studies of the reactions Cl+H2, Cl+D2, and Cl+HD. Reaction cross sections, rate constants, and kinetic isotope effects were obtained from the trajectory calculations. The intermolecular kinetic isotope effects kCl+H2/kCl+T2, kCl+H2/(kCl+HT+kCl+TH) and kCl+H2/(kCl+DT+kCl+TD) calculated for both surfaces were found to be in good agreement with experimental results. The trajectory results indicate a very significant increase of the intramolecular isotope effect kCl+HT/kCl+TH with the initial rotational state J, and only a small increase in the case of the intramolecular isotope effect kCl+DT/kCl+TD. The results of the present study are discussed in relation to earlier trajectory results for the reactions Cl+H2, Cl+D2, and Cl+HD.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450337
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