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Molecular potential-energy surfaces for chemical reaction dynamics.

Collins, Michael


This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential-energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
Source: Theoretical Chemistry Accounts
DOI: 10.1007/s00214-002-0383-5


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