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

Christian R. Evenhuis; Xin Lin; Dong H. Zhang; David Yarkony; Michael A. Collins

doi:10.1063/1.2047569

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

Christian R. Evenhuis^*, Xin Lin, Dong H. Zhang, David Yarkony, Michael A. Collins

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

56 Citations (Scopus)

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.

Original language	English
Article number	134110
Journal	Journal of Chemical Physics
Volume	123
Issue number	13
DOIs	https://doi.org/10.1063/1.2047569
Publication status	Published - 3 Oct 2005

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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.",

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AU - Evenhuis, Christian R.

AU - Lin, Xin

AU - Zhang, Dong H.

AU - Yarkony, David

AU - Collins, Michael A.

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AB - 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.

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VL - 123

JO - Journal of Chemical Physics

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ER -

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

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