Interpolation of multidimensional diabatic potential energy matrices

Oded Godsi; Christian R. Evenhuis; Michael A. Collins

doi:10.1063/1.2338912

Interpolation of multidimensional diabatic potential energy matrices

Oded Godsi^*, Christian R. Evenhuis, Michael A. Collins

^*Corresponding author for this work

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

88 Citations (Scopus)

Abstract

A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH₃⁺.

Original language	English
Article number	104105
Journal	Journal of Chemical Physics
Volume	125
Issue number	10
DOIs	https://doi.org/10.1063/1.2338912
Publication status	Published - 2006

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10.1063/1.2338912

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abstract = "A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH3+.",

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AB - A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH3+.

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U2 - 10.1063/1.2338912

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VL - 125

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

Interpolation of multidimensional diabatic potential energy matrices

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