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Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering

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Date

1999

Authors

Duncan, Alexander
Collins, Michael

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

Abstract

An established method for constructing molecular potential energy surfaces by interpolation of ab initio data has been coupled with a new approach to sampling molecular configurations which uses constrained classical dynamics. To illustrate this approach, model surfaces for the scattering of two rigid diatomic molecules are derived and shown to accurately predict rotational inelastic scattering cross sections.

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Citation

URI

http://hdl.handle.net/1885/93775

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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