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J Chem Phys. 2005 Oct 1;123(13):134110.

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

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  • 1Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.

Abstract

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 for the presence of the nonremovable derivative coupling. The accuracy of quantum dynamics on this type of diabatic potential is tested by comparison with an analytic model and for an ab initio description of the two lowest-energy states of H3.

PMID:
16223278
[PubMed]
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