Rotational and Alignment Effects in a Wave Packet Calculation for the Cl + H_2 Reaction

摘要

Time-dependent quantum mechanical calculations have been carried out for a total angular momentum / = 0 to determine the distribution among product rovibrational states for the reaction Cl + H_2 using product Jacobi coordinates.Calculations have been performed for the ground vibrational state of H_2 (v = 0) and its rotational states j = 0-3.Moreover,calculations for the negative parity block of the / = 1,j = 1,K = 1 state have been carried out to get a picture of the geometry of approach dependence of reactivity.