Interpolation of multidimensional diabatic potential energy matrices
Date
2006-09-11
Authors
Godsi, Oded
Evenhuis, Christian R.
Collins, Michael A.
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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⁺.
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Keywords: Computational methods; Electronic properties; Interpolation; Mathematical models; Quantum theory; Electronic states; Potential energy matrices; Quantum chemistry; Potential energy
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The Journal of Chemical Physics
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Journal article
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