Based on the current status of the theoretical treatment in this field, we introduced an extended split-operator scheme to the quantum time-dependent wave packet method to deal with the multi-surface problems.

An exact three-dimensional time-dependent quantum wave packet was used to calculate the He+H2+ reaction using the potential energy function of HeH2+ [1].

Full three-dimension time-dependent quantum wave packet calculations have been carried out for H+HBr reaction on the latest analytical ab initio potential energy surface.

At present, time-dependent quantum wave packet approach has emerged as a powerful theoretial tool for studying molecular reaction dynamics.

In this thesis, the photoelectron spectra of molecules have been calculated by the time-dependent-wave-packet method, and its extension is applied to study the dynamics of an electron in an intense field.

In this thesis, the effect of laser fields on the Na_2 interaction potentialsis obtained by simulating the time-resolved photoelectron spectrum (TRPES) withtime-dependent-wave-packet method.

Time-dependent wave packet dynamics calculation for reaction O(()~3P)+CD_4;

In calculations, the Hamiltonian of the reaction system has been carried out using the time-dependent wave packet method, and the propagation of wave packets .

The nonadiabatic time-dependent wave packet and RPD (reactant-productdecoupling) calculation including the electronic spin and orbit angular momenta ofthe F atom, which are extensions of the adiabatic work, are applied to study thereactions on the ASW(Alexander-Stark-Werner) potential energy surfaces.