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 journalArticle

14 Citations (Scopus)

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

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Hydrofluoric Acid
hydrofluoric acid
configuration interaction
Momentum
Ions
momentum
Molecules
molecules
ions
Experiments
interactions
self consistent fields
methodology
valence
orbitals
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Hartree-Fock limit and configuration interaction calculations of the ion-molecule overlap amplitude for hydrogen fluoride : Comparison with EMS experiments. / Davidson, E. R.; Feller, D.; Boyle, C. M.; Adamowicz, Ludwik; Clark, S. A C; Brion, C. E.

In: Chemical Physics, Vol. 147, No. 1, 15.10.1990, p. 45-50.

Research output: Contribution to journalArticle

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AU - Brion, C. E.

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