High order finite difference algorithms for solving the Schrodinger equation in molecular dynamics. II. Periodic variables

Abstract

The reaction between molecular Hamiltonian and wave functions was studied using the finite difference algorithms. The stability and accuracy were tested by solving the time dependent Schrodinger wave equations. The effect of increasing spectroscopic potential on the accuracy of pseudospectral methods is discussed. The numerical investigation was supported by finite difference and Fourier methods. The results clearly revealed the advantages of finite difference method for solving the Schrodinger equations. © 2000 American Institute of Physics.