Time Dependent Quantum Wave Packet Dynamics of 3D systems

Abstract

Theoretical investigations have been performed for 3D systems, towards nonadiabaticdynamics on diabatic representation and a new strategy for state-to-statedynamics study.Quantum mechanical study on the reactive scattering of H2 + H and its isotopic reactions have been performed on two different potential energy surfaces, respectively the double many body expansion surface and a newly developed surface constructed by interpolation from ab intitio data points. Diabatic representation has demonstrated its effectiveness and convenience in treating reactions with non-adiabatic effect by including explicitly the effect of conical intersection. Furthermore, the dynamics study performed on the interpolated surface has helped to improve the interpolation of the derivative coupling term.The time dependent wave packet method has been presented with a new strategy for state-to-state dynamics calculation by solving the dynamics processes in a single reactant Jacobi coordinates.