Quasiclassical trajectory and wave packet calculations for D + CaCl(X2Σ+; vi = 0, ji = 0) → DCl + Ca(1S) reaction

Abstract

A computational study for the title reaction is carried out employing recent ab initio potential energy surface. J=0 reaction probability is obtained using both quasiclassical trajectory (QCT) and wave packet methods. The total and state resolved integral as well as differential cross sections are also obtained by means of QCT method. Dynamics of the title reaction shows qualitative similarity with its isotopic counterpart, the H+CaCl reaction, but quantitatively, reactivity is significantly enhanced in the title reaction. In addition, the effect of initial rotational state excitation on H+CaCl reaction is investigated.