Journal of Chemical Physics, Vol.101, No.1, 805-813, 1994
Calculations on Rotationally and Diffractionally Inelastic Molecule-Surface Scattering for Arbitrary Angles of Incidence - A New-Wave Packet Technique
The close-coupling wave packet (CCWP) method has been adapted for performing calculations on molecule-surface scattering with arbitrary angles of incidence. The method used involves a slight modification of the fast Fourier transform (FFT) technique for evaluating the action of the translational kinetic energy operator on the wave function, employing the shifting theorem of Fourier analysis. We present and compare results of CCWP and close-coupling (CC) calculations on the He+LiF and H-2+LiF systems using simple model potentials. The results presented establish the validity of the proposed technique and may be useful as benchmarks.
Keywords:DEPENDENT SCHRODINGER-EQUATION;REACTIVE SCATTERING;COUPLED EQUATIONS;QUANTUM DYNAMICS;LIF(001);SYSTEMS;D-2;H-2;PHOTOFRAGMENTATION;COLLISIONS