Quantum functional sensitivity analysis within the log-derivative Kohn variational method for reactive scattering

Johnny Chang, Nancy J. Brown, Michael D'Mello, Robert E. Wyatt, Herschel Albert Rabitz

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

A new approach to calculating quantum functional sensitivity maps of transition probabilities is described in this paper. This approach is based on the log-derivative version of the Kohn variational principle and is applied here to the collinear H+H2 hydrogen exchange reaction. The sensitivity maps provide detailed quantitative information about how variations in the potential energy surface affect the state-to-state transition probabilities. The key issues investigated are (i) the evolution of sensitivity structure in the 0.30-1.50 eV range of total energy; (ii) the comparison of sensitivity structure on the Porter-Karplus, the Liu-Siegbahn-Truhlar-Horowitz, and the double-many-body-expansion potential energy surfaces; and (iii) the range of linearity for first order sensitivity predictions.

Original languageEnglish (US)
Pages (from-to)6226-6239
Number of pages14
JournalThe Journal of chemical physics
Volume97
Issue number9
DOIs
StatePublished - Jan 1 1992

All Science Journal Classification (ASJC) codes

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

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