First principles dynamics of Li-He collisional excitation using atomic core potentials

A. Reyes, D. A. Micha, K. Runge

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

A first principles description of electronic excitation in Li-He colliding pairs is developed introducing /-dependent pseudopotentials and including two- and three-body polarization terms. The treatment combines an eikonal approximation and time-dependent molecular orbitals to provide interatomic potentials, their non-adiabatic couplings, and state populations during interactions. We discuss the effects of the basis set size on the calculations, and compare our results with experiment and other calculations. Our integral cross-sections obtained with a large basis set are in excellent agreement with experiment.

Original languageEnglish (US)
Pages (from-to)441-446
Number of pages6
JournalChemical Physics Letters
Volume363
Issue number5-6
DOIs
StatePublished - Sep 16 2002
Externally publishedYes

ASJC Scopus subject areas

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

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