Hartree-Fock limit and configuration interaction calculations of the ion-molecule overlap amplitude for hydrogen fluoride: Comparison with EMS experiments

E. R. Davidson, D. Feller, C. M. Boyle, Ludwik Adamowicz, S. A.C. Clark, C. E. Brion

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The valence orbital momentum distributions of HF have been calculated using extended Gaussian basis sets at the SCF limit and CI levels and with a numerical Hartree-Fock procedure. The basis sets and CI methodologies were capable of recovering approximately 85% of the estimated correlation energy. Comparison with previously published experimental results shows a disagreement with these calculations for the shape of the 1π momentum distribution, as well as a considerable difference between the measured and calculated intensity of the 2σ momentum distribution.

Original languageEnglish (US)
Pages (from-to)45-50
Number of pages6
JournalChemical Physics
Volume147
Issue number1
DOIs
StatePublished - Oct 15 1990

ASJC Scopus subject areas

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

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