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A Coulomb hole approach to the binding in Cr-2

Itai Panas (Institutionen för oorganisk miljökemi)
MOLECULAR PHYSICS (0026-8976 ). Vol. 89 (1996), 1, p. 239-246.
[Artikel, refereegranskad vetenskaplig]

The binding in Cr2 is discussed from a semi-quantitative perspective. The static correlation contributions are accounted for by means of restricted active space self-consistent field calculations. The short bond distance in Cr2 is understood to result mainly from near-degeneracies due to states that include the binding 4d pi and 4d delta orbitals. A Coulomb hole expression is employed to estimate the remaining dynamic correlation contributions. Connections are made with aspects of density functional theory, the MGVB method, and recent CAS-PT2 studies.

Denna post skapades 2010-09-16.
CPL Pubid: 126453


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Institutionen för oorganisk miljökemi (1900-2004)



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