Correlation effects and the metal–ligand bond length in Cr(NO)4
- 1 January 1986
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 6,p. 438-439
- https://doi.org/10.1039/c39860000438
Abstract
Optimization of the metal–nitrogen distance in Cr(NO)4 at the Hartree–Fock level yields a bond length 0.07 Åshorter than the experimental value of 1.763 Å; MCSCF calculations show that this error arises from near-degeneracy effects involving the (t2,e) metal–ligand bonding M.O.s and the corresponding antibonding orbitals.Keywords
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