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A Coulomb hole appr...
A Coulomb hole approach to the binding in Cr-2
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- Panas, Itai, 1959 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 1996
- 1996
- Engelska.
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Ingår i: Molecular Physics. - 1362-3028 .- 0026-8976. ; 89:1, s. 239-246
- Relaterad länk:
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https://research.cha...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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