A Coulomb hole approach to the binding in Cr-2
Journal article, 1996

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.


Itai Panas

Chalmers, Department of Environmental Inorganic Chemistry

Molecular Physics

0026-8976 (ISSN) 1362-3028 (eISSN)

Vol. 89 1 239-246

Subject Categories

Theoretical Chemistry

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