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 language | English (US) |
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Pages (from-to) | 45-50 |
Number of pages | 6 |
Journal | Chemical Physics |
Volume | 147 |
Issue number | 1 |
DOIs | |
State | Published - Oct 15 1990 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry