Molecular Reaction Dynamics And Wave Packet Approach Of The Cl + H-<sub> 2 </ Sub> System

We have, reviewed the experimental and theoreticalmethods of Molecular Reaction Dynamics, based on whichrigorous quantum dynamics studies of Cl+H2 reaction havebeen reported. The time ependent wave packet calculationsare performed on the semi-mpirical G3 and the new BW2potential energy surfaces(PES).Initial state-specific totalreaction probabilities and cross `sections are calculated and therate constant is obtained. The quantum dynamics calculationsshow a striking difference in the energy dependence of reactionprobabilities between the G3 and BW2 surface, with theformer having a smaller reaction threshold. The calculated rateconstant on the G3 surface are good agreement with previoustheoretical calculations at room temperatures .The calculatedrate constant on the new BW2 surface is smaller than that onthe G3surface,and comparison of them with experimentalmeasurement is shown.