Skip navigation
Skip navigation

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

Duncan, Alexander; Collins, Michael


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.

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
Source: Journal of Chemical Physics


File Description SizeFormat Image
01_Duncan_Construction_of_interpolated_1999.pdf526.93 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  17 November 2022/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator