Electronic energy and charge transfer in ion-atom collisions from a first principles dynamics: He++D and H++Li

Keith Runge, David A. Micha

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

We present a first principles molecular dynamics where a many-electron system is described over time allowing for its self-consistent coupling to evolving nuclear motions. Our treatment introduces molecular orbitals written as linear combinations of traveling atomic functions, needed to properly describe state-to-state electronic transitions, and a relax-and-drive procedure to propagate solutions to the coupled equations with different timescales. State-to-state integral cross-sections have been calculated for electron transfer and for excitation, and compare very well to experimental values and other calculations.

Original languageEnglish (US)
Pages (from-to)15-21
Number of pages7
JournalChemical Physics Letters
Volume303
Issue number1-2
DOIs
StatePublished - Apr 2 1999
Externally publishedYes

ASJC Scopus subject areas

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

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