A globally smooth ab initio potential surface of the 1 A′ state for the reaction S(1D) + H2

Tak San Ho; Timothy Hollebeek; Herschel Rabitz; Sheng Der Chao; Rex T. Skodje; Alexander S. Zyubin; Alexander M. Mebel

doi:10.1063/1.1431280

A globally smooth ab initio potential surface of the 1 A′ state for the reaction S(¹D) + H₂

Tak San Ho, Timothy Hollebeek, Herschel Rabitz, Sheng Der Chao, Rex T. Skodje, Alexander S. Zyubin, Alexander M. Mebel

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

84 Scopus citations

Abstract

A new, globally smooth potential energy surface for the 1 A′ state of the reaction S(¹D)+H₂ was constructed from high quality ab initio data calculated at the MRCI level. It was demonstrated that with proper implementations of the RKHS interpolation method, the entrance channel Jacobi coordinates can still be a good candidate in representing triatomic reactive potential energy surfaces within the RKHS framework.

Original language	English (US)
Pages (from-to)	4124-4134
Number of pages	11
Journal	Journal of Chemical Physics
Volume	116
Issue number	10
DOIs	https://doi.org/10.1063/1.1431280
State	Published - Mar 8 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1431280

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abstract = "A new, globally smooth potential energy surface for the 1 A′ state of the reaction S(1D)+H2 was constructed from high quality ab initio data calculated at the MRCI level. It was demonstrated that with proper implementations of the RKHS interpolation method, the entrance channel Jacobi coordinates can still be a good candidate in representing triatomic reactive potential energy surfaces within the RKHS framework.",

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AU - Skodje, Rex T.

AU - Zyubin, Alexander S.

AU - Mebel, Alexander M.

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AB - A new, globally smooth potential energy surface for the 1 A′ state of the reaction S(1D)+H2 was constructed from high quality ab initio data calculated at the MRCI level. It was demonstrated that with proper implementations of the RKHS interpolation method, the entrance channel Jacobi coordinates can still be a good candidate in representing triatomic reactive potential energy surfaces within the RKHS framework.

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A globally smooth ab initio potential surface of the 1 A′ state for the reaction S(¹D) + H₂

Abstract

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