Quasiclassical trajectory calculations of the isotopic effect on cross-sections of reactions O(1D) + HCl (DCl, TCl)

Abstract

The paper reports on a quasiclassical trajectory (QCT) study of the O(1D) + HCl (DCl, TCl) reactions, with emphasis on the isotopic effect on cross-sections and branching ratio. The calculations were performed on the ground 1 1 A' potential energy surface (PES). The cross-sections and branching ratios of the O(1D) + HCl (DCl, TCl) reaction have been calculated at the collision energies (E col) of 3–15 kcal/mol. Obvious differences have been found in the energy dependences of the reaction cross-sections and branching ratios among these isotopic reactions.