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MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF DIATOMIC POTENTIAL CURVES AND ATOMIC POLARIZABILITIES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9192

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Title: MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF DIATOMIC POTENTIAL CURVES AND ATOMIC POLARIZABILITIES
Creators: Das, G.; Bertoncini, Peter J.; Stevens, W. J.; Wahl, Arnold C.; Krauss, M.; Billingsley, Frank P.
Issue Date: 1972
Abstract: The method of Optimized Valence Configurations (OVC) which utilizes the MCSCF technique to evaluate primarily molecular correlation effects has been applied to a variety of diatomic systems and a consistent accuracy of better than 0.1 ev. in dissociation energies and potential curve ``shapes’’ obtained. Such results for the systems OH, HF, $O^{2}_-$, CN and $Na_{2}$ will be summarized and the rules for the general application of the method will be presented. The MCSCF technique has also been applied to the calculation of accurate static diople polarizabilities for atoms. Results for the first row atoms will be presented.
URI: http://hdl.handle.net/1811/9192
Other Identifiers: 1972-Y-6
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