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Interpolation of multidimensional diabatic potential energy matrices

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Date

2006-09-11

Authors

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

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

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⁺.

Description

Keywords

Keywords: Computational methods; Electronic properties; Interpolation; Mathematical models; Quantum theory; Electronic states; Potential energy matrices; Quantum chemistry; Potential energy

Citation

URI

http://hdl.handle.net/1885/16728

Collections

ANU Research Publications

Source

The Journal of Chemical Physics

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1063/1.2338912

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