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Interpolation of diabatic potential energy surfaces

Evenhuis, Christian; Collins, Michael

Description

A new method were developed for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is tested by comparison with an analytic model for the two lowest energy states of H 3. It was observed that if the ADT angle are supplied directly, the interpolation for the diabatic potential energy matrix coverges easily. The result shows that the interpolated potential energy surface (PES) coverage, with respect to data set size, give sufficiently accurate value...[Show more]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/77781
Source: Journal of Chemical Physics
DOI: 10.1063/1.1770756

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