The role of the potential surface in transport and relaxation phenomena in the He-H2 system

Maureen J. Smith, Shenghua Shi, Herschel Albert Rabitz, Frederick R.W. McCourt

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

This paper examines the role of the potential surface of the rigid rotor He-H2 system upon a variety of transport and relaxation cross sections, including some involving field effects. The technique of functional sensitivity analysis is used to explore these issues. Three different levels of cross sections were studied: microscopic, thermally averaged, and effective cross sections. The cross sections studied were found to be sensitive to differing components of the potential energy surface, with some cross sections being more sensitive to either the slope or the magnitude of the potential components. The degree of information loss in the progression from microscopic to bulk observables is highly dependent on the individual phenomenon.

Original languageEnglish (US)
Pages (from-to)7125-7135
Number of pages11
JournalThe Journal of chemical physics
Volume94
Issue number11
DOIs
StatePublished - Jan 1 1991

All Science Journal Classification (ASJC) codes

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

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