Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction

Luis Bañares, F. J. Aoiz, Saulo A. Vázquez, Tak San Ho, Herschel Rabitz

Research output: Contribution to journalArticle

45 Scopus citations

Abstract

Quasi-classical trajectory (QCT) calculations have been carried out on a new implementation of the first singlet state ã1A potential energy surface (PES) of the C(1D)+H2 system based on a set of 1748 ab initio points previously reported. The implementation is performed by using the Reproducing Kernel Hilbert Space (RKHS) interpolation method, which allows the fast evaluation of the PES values and, particularly, their gradients analytically. Although there is a general good correspondence between the present surface and the previous version, the new PES is free of spurious small scale features and permits a faster evaluation of the PES and its gradients. The QCT results on the present PES are in general good agreement with those obtain on the previous PES.

Original languageEnglish (US)
Pages (from-to)243-251
Number of pages9
JournalChemical Physics Letters
Volume374
Issue number3-4
DOIs
StatePublished - Jun 11 2003

All Science Journal Classification (ASJC) codes

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

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