Application of interpolated potential energy surfaces to quantum reactive scattering

Michael A. Collins; Dong H. Zhang

doi:10.1063/1.480344

Application of interpolated potential energy surfaces to quantum reactive scattering

Michael A. Collins, Dong H. Zhang

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

79 Citations (Scopus)

Abstract

The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H₂ → BeH₂+H.

Original language	English
Pages (from-to)	9924-9931
Number of pages	8
Journal	Journal of Chemical Physics
Volume	111
Issue number	22
DOIs	https://doi.org/10.1063/1.480344
Publication status	Published - 8 Dec 1999

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10.1063/1.480344

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title = "Application of interpolated potential energy surfaces to quantum reactive scattering",

abstract = "The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.",

author = "Collins, {Michael A.} and Zhang, {Dong H.}",

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AU - Zhang, Dong H.

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AB - The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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Application of interpolated potential energy surfaces to quantum reactive scattering

Abstract

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