Hartree-Fock (HF) instabilities of the singlet, the non-singlet and the non-real type of a binuclear Ni complex are studied by a semi-empirical MO procedure of the INDO type. Breakdown of the HF approximation corresponds to pronounced angular correlation\_ Instabilities of this closed-shell system a
Theoretical study of electron correlation effects in transition metal dimers
β Scribed by Guru P. Das; Richard L. Jaffe
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 595 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
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MP2 and CAS SCF calculations for CO insertion reactions of the type RMCO-+M(COR), R=H, CHg; M= Mn, Pd+ are reported. Non-dynamical correlation appears to be quite important, involving essentially the metal-carbon x bond in the Mn( I) systems and the metal-carbon and metal-hydrogen o bonds in the Pd(
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The effects of the electronic correktions on the radiative transition nutris elements are investigated theoretically. The calculation shows that the effective electronic configurations are drastically reduced by utilizing the modified H-F operator.
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