Theoretical Studies of Direct Exchange Couplings Between Transition Metal Ions I. Naked Binuclear Chromium(II) and Molybdenum (II) Systems
- 1 July 1996
- journal article
- research article
- Published by Taylor & Francis in Molecular Crystals and Liquid Crystals
- Vol. 286 (1) , 193-200
- https://doi.org/10.1080/10587259608042286
Abstract
The effective exchange integrals (Jab) and bond orders of naked Cr(II)-Cr(?) and Mo(?)-Mo(?) dimers were calculated by ab initio UHF MO and density functional (DFT) methods. Reduction of formal quadruple bond orders for these species by strong electron correlation effects are examined by these computational procedures. The calculated Jab values are compared with the experimental results for binuclear Cr(II) complexes with different interatomic distances.Keywords
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