Quantum mechanical calculation of inelastic scattering of an atom by a large anharmonic cluster: Application to He+Ar-13

Citation:

A. Y Rom, Neuhauser, D. , and Gerber, R. B. . 1998. “Quantum Mechanical Calculation Of Inelastic Scattering Of An Atom By A Large Anharmonic Cluster: Application To He+Ar-13”. Journal Of Chemical Physics, 108, Pp. 6084-6092. doi:10.1063/1.476019.

Abstract:

An approximate quantum mechanical method is proposed for the calculation of inelastic scattering of an atom from a large anharmonic cluster or molecule. The method is based on: (a) computing the vibrational states of the cluster (or molecule) in the vibrational self-consistent field approximation; (b) treating the scattering of the atom to a first approximation as taking place from a vibrationally frozen cluster; (c) obtaining inelastic transitions by a distorted wave approximation, where the coupling is the vibrationally dependent part of the atom/cluster potential. Computationally convenient expressions are worked out. The method is applied to He scattering from Ar-13 and the results are compared to experimental data for size-dispersed clusters. Good qualitative agreement is found. The merits of the proposed method compared with alternative approaches are discussed. (C) 1998 American Institute of Physics. [S0021-9606(98)00215-3].