3p—3d intershell correlation effects in
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Pierloot Kristine; Tsokos Eftimios; Roos Björn O.
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Article
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1993
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Elsevier Science
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English
⚖ 647 KB
The effect of 3p correlation on the relative term energies in the (3d)" configurations of fust-row transition metal ions has been studied using CASSCF and multireference perturbation theory. It is shown that (3p)'+ ( 3d)2 excitations contribute a significant part to the relative energies. Out of a t