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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry