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Interpolation of diabatic potential-energy surfaces: quantum dynamics on ab initio surfaces

Evenhuis, Christian; Lin, Xin; Zhang, Dong Hui; Yarkony, David; Collins, Michael


A method for constructing diabatic potential-energy matrices from ab initio quantum chemistry data is described and tested for use in exact quantum reactive scattering. The method is a refinement of that presented in a previous paper, in that it accounts

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Chemical Physics
DOI: 10.1063/1.2047569


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