Effective exchange potentials for electronically inelastic scattering

David W. Schwenke, Grazyna Staszewska, Donald G. Truhlar

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

We propose new methods for solving the electron scattering close coupling equations employing equivalent local exchange potentials in place of the continuum-multiconfiguration-Hartree-Fock-type exchange kernels. The local exchange potentials are Hermitian. They have the correct symmetry for any symmetries of excited electronic states included in the close coupling expansion, and they have the same limit at very high energy as previously employed exchange potentials. Comparison of numerical calculations employing the new exchange potentials with the results obtained with the standard nonlocal exchange kernels shows that the new exchange potentials are more accurate than the local exchange approximations previously available for electronically inelastic scattering. We anticipate that the new approximations will be most useful for intermediate-energy electronically inelastic electron-molecule scattering.

Original languageEnglish (US)
Pages (from-to)275-279
Number of pages5
JournalThe Journal of chemical physics
Volume78
Issue number1
StatePublished - Dec 1 1982

Fingerprint Dive into the research topics of 'Effective exchange potentials for electronically inelastic scattering'. Together they form a unique fingerprint.

  • Cite this