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

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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.

Original languageEnglish (US)
Pages (from-to)4124-4134
Number of pages11
JournalJournal of Chemical Physics
Volume116
Issue number10
DOIs
StatePublished - Mar 8 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Ho, T. S., Hollebeek, T., Rabitz, H., Chao, S. D., Skodje, R. T., Zyubin, A. S., & Mebel, A. M. (2002). A globally smooth ab initio potential surface of the 1 A′ state for the reaction S(1D) + H2. Journal of Chemical Physics, 116(10), 4124-4134. https://doi.org/10.1063/1.1431280