Quasiclassical trajectory studies of the chlorine-hydrogen system. V. The reactions of Cl atoms with T₂, HT, and DT

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 k _Cl+H2/k_Cl+T2, k_Cl+H2/(k_Cl+HT+k _Cl+TH) and k_Cl+H2/(k_Cl+DT+k_Cl+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 k_Cl+HT/k _Cl+TH with the initial rotational state J, and only a small increase in the case of the intramolecular isotope effect k_Cl+DT/k _Cl+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.