Interpolation of diabatic potential energy surfaces

Christian R. Evenhuis; Michael A. Collins

doi:10.1063/1.1770756

Interpolation of diabatic potential energy surfaces

Christian R. Evenhuis^*, Michael A. Collins

^*Corresponding author for this work

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

69 Citations (Scopus)

Abstract

A new method were developed for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is tested by comparison with an analytic model for the two lowest energy states of H ₃. It was observed that if the ADT angle are supplied directly, the interpolation for the diabatic potential energy matrix coverges easily. The result shows that the interpolated potential energy surface (PES) coverage, with respect to data set size, give sufficiently accurate value at a rate that are are comparable to observed for interpolation of a single adiabatic potential energy surface.

Original language	English
Pages (from-to)	2515-2527
Number of pages	13
Journal	Journal of Chemical Physics
Volume	121
Issue number	6
DOIs	https://doi.org/10.1063/1.1770756
Publication status	Published - 8 Aug 2004

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title = "Interpolation of diabatic potential energy surfaces",

abstract = "A new method were developed for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is tested by comparison with an analytic model for the two lowest energy states of H 3. It was observed that if the ADT angle are supplied directly, the interpolation for the diabatic potential energy matrix coverges easily. The result shows that the interpolated potential energy surface (PES) coverage, with respect to data set size, give sufficiently accurate value at a rate that are are comparable to observed for interpolation of a single adiabatic potential energy surface.",

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AB - A new method were developed for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is tested by comparison with an analytic model for the two lowest energy states of H 3. It was observed that if the ADT angle are supplied directly, the interpolation for the diabatic potential energy matrix coverges easily. The result shows that the interpolated potential energy surface (PES) coverage, with respect to data set size, give sufficiently accurate value at a rate that are are comparable to observed for interpolation of a single adiabatic potential energy surface.

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JF - Journal of Chemical Physics

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Interpolation of diabatic potential energy surfaces

Abstract

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