The rotation-vibration potential of He-H2 and its connection with physical phenomena

Maureen J. Smith, Herschel Albert Rabitz

Research output: Contribution to journalArticle

Abstract

This paper examines the effect of infinitesimal functional variations in a three-dimensional vibration-rotation He-H2 potential surface on several different levels of physical observables: inelastic cross sections, rate constants, and energy level populations. Earlier equations for a rigid-rotor system are extended and a comparison of the current results with earlier rigid-rotor results is made. A significant difference in the sensitivity of observables to the potential components has been observed between those observables which are purely rotationally inelastic and those which are vibrationally inelastic. The region of highest sensitivity is dependent upon the energy or temperature as well as the states related by the individual observable. Significant information loss has been observed in the transition from the microscopic observables to the macroscopic ones for those observables which are vibrationally inelastic.

Original languageEnglish (US)
Pages (from-to)7114-7124
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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