Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering

Alexander H. Duncan; Michael A. Collins

doi:10.1063/1.479393

Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering

Alexander H. Duncan
, Michael A. Collins

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

10 Citations (Scopus)

Abstract

An established method for constructing molecular potential energy surfaces by interpolation of ab initio data has been coupled with a new approach to sampling molecular configurations which uses constrained classical dynamics. To illustrate this approach, model surfaces for the scattering of two rigid diatomic molecules are derived and shown to accurately predict rotational inelastic scattering cross sections.

Original language	English
Pages (from-to)	1346-1353
Number of pages	8
Journal	Journal of Chemical Physics
Volume	111
Issue number	4
DOIs	https://doi.org/10.1063/1.479393
Publication status	Published - 22 Jul 1999

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title = "Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering",

abstract = "An established method for constructing molecular potential energy surfaces by interpolation of ab initio data has been coupled with a new approach to sampling molecular configurations which uses constrained classical dynamics. To illustrate this approach, model surfaces for the scattering of two rigid diatomic molecules are derived and shown to accurately predict rotational inelastic scattering cross sections.",

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year = "1999",

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AU - Collins, Michael A.

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N2 - An established method for constructing molecular potential energy surfaces by interpolation of ab initio data has been coupled with a new approach to sampling molecular configurations which uses constrained classical dynamics. To illustrate this approach, model surfaces for the scattering of two rigid diatomic molecules are derived and shown to accurately predict rotational inelastic scattering cross sections.

AB - An established method for constructing molecular potential energy surfaces by interpolation of ab initio data has been coupled with a new approach to sampling molecular configurations which uses constrained classical dynamics. To illustrate this approach, model surfaces for the scattering of two rigid diatomic molecules are derived and shown to accurately predict rotational inelastic scattering cross sections.

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U2 - 10.1063/1.479393

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JF - Journal of Chemical Physics

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ER -

Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering

Abstract

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