Quantum mechanical calculation of inelastic scattering of an atom by a large anharmonic cluster: Application to He+Ar13

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; (...

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Veröffentlicht in:The Journal of chemical physics 1998-04, Vol.108 (15), p.6084-6092
Hauptverfasser: Rom, A. Y., Neuhauser, D., Gerber, R. B.
Format: Artikel
Sprache:eng
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Zusammenfassung: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 Ar13 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.476019