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MULTI-CONFIGURATION HARTREE-FOCK CALCULATIONS OF THE POTENTIAL CURVES OF THE GROUND AND SELECTED EXCITED STATES OF CF

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/8697

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Title: MULTI-CONFIGURATION HARTREE-FOCK CALCULATIONS OF THE POTENTIAL CURVES OF THE GROUND AND SELECTED EXCITED STATES OF CF
Creators: White, W. P., Jr.; Pitzer, Russell M.; Mathews, C. W.; Dunning, T. H., Jr.
Issue Date: 1971
Abstract: Multi-configuration Hartree-Fock calculations have been carried out for the ground states of CF and $CF^{+}$ and for a number of excited valence and Rydberg states of CF. A near Hartree-Fock basis of Slater functions has been used. Configurations have been included which provide a correct description of the CF bond at all internuclear distances and an improved description of the carbon lone pair. Excitations from the latter are primarily responsible for the low-lying excited states. Calculated excitation energies agree very well with values calculated earlier by Richards and $Hall^{1}$ at a single internuclear distance. The calculated potential curves provide some assistance in interpreting the observed absorption spectrum, especially in regions of expected perturbations.
URI: http://hdl.handle.net/1811/8697
Other Identifiers: 1971-H-4
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