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Application of interpolated potential energy surfaces to quantum reactive scattering

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Date

1999

Authors

Collins, Michael
Zhang, Dong Hui

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

Abstract

The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.

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Citation

URI

http://hdl.handle.net/1885/93769

Collections

ANU Research Publications

Source

Journal of Chemical Physics

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

Restricted until

2037-12-31

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