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

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

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Abstract

A time‐dependent molecular orbital method has been developed to study charge transfer in collisions of ions with metal surfaces at energies between 1 and 100 au. A set of localized basis functions consisting of generalized Wannier functions for the surface and s‐ and p‐atomic functions for the ion, is used to separate the system into primary and secondary regions. An effective Hamiltonian and time‐dependent equations for the electron density matrix are obtained in the primary region, where most charge transfer occurs. The equations for the electron density matrix are solved with a linearization scheme. The method is suitable to study atomic orbital orientation for collisions of ions and surfaces. A model calculation for Na+ + W(110) collisions with a prescribed trajectory is presented. The interaction potentials between the W(110) surface and Na+ 3s and 3p orbitals are calculated from Na+ pseudopotentials. Results show that the yield of neutralized atoms in 3p states changes as the collision energy is lowered.

Original languageEnglish (US)
Pages (from-to)545-558
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume40
Issue number4
DOIs
Publication statusPublished - 1991
Externally publishedYes

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ASJC Scopus subject areas

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

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