On the relation between electronic structure and molecular dynamics. II. Sensitivity of collision induced rotational excitation of H2 by He to the electronic wave function

A. A. Lazarides, Herschel Albert Rabitz

Research output: Contribution to journalArticle

Abstract

A formalism for relating dynamic observables of collision processes to the electronic structure of the colliding species is illustrated for the case of He collision-induced rotational excitation of H2. Expressions are presented for the functional derivative of transition cross sections and rate constants with respect to the electronic wave function. Regions of electronic coordinate space in which the electron probability densities have particularly strong influence on one or more inelastic transitions are identified. The possible role of functional derivatives of this sort for guiding electronic structure calculations to produce intermolecular potentials is discussed.

Original languageEnglish (US)
Pages (from-to)1163-1172
Number of pages10
JournalJournal of Chemical Physics
Volume107
Issue number4
DOIs
StatePublished - Jul 22 1997

All Science Journal Classification (ASJC) codes

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

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