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- W2073157088 abstract "A multiconfiguration self-consistent field model is presented which accurately describes gas–surface energy transfer in the single phonon limit. The model is designed so that the results converge on the exact close-coupling results in the limit of a large number of configurations. The model is used to compute probabilities for energy transfer and sticking for He incident on a flat Cu surface, and the results are compared with those from a close-coupling calculation. The multiconfiguration approach is shown to give accurate results using few configurations, and is more stable than the close-coupling method when very few molecular basis functions are used. A model containing only two configurations, one for trapped particles and one for free particles, is discussed. It is shown to give reasonable results for sticking, and is a significant improvement over the single-configuration Hartree approach." @default.
- W2073157088 created "2016-06-24" @default.
- W2073157088 creator A5022663242 @default.
- W2073157088 date "1993-11-15" @default.
- W2073157088 modified "2023-09-23" @default.
- W2073157088 title "Multiconfiguration self-consistent field models for gas–surface scattering" @default.
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- W2073157088 doi "https://doi.org/10.1063/1.465603" @default.
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