A time‐dependent molecular orbital approach to electron transfer in ion–atom collisions

Keith A Runge, David A. Micha, Eric Q. Feng

Research output: Contribution to journalArticle

36 Scopus citations

Abstract

A time‐dependent molecular orbital approach has been developed for describing the dynamics of atomic and molecular interactions. Equations derived for the time‐dependent electronic density matrices in the TDHF approximation are locally linearized in time with the use of a time‐dependent reference density. It contains a time‐dependent driving term due to the nuclear motions. Nuclear motions are obtained from the gradients of effective potentials which change with electronic states and account for couplings of nuclear and electronic motions. Results are presented for electron transfer in proton‐hydrogen collisions, to compare to other calculations.

Original languageEnglish (US)
Pages (from-to)781-790
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume38
Issue number24 S
DOIs
StatePublished - 1990
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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