ISSN:
1432-2234
Keywords:
Hartree-Fock instabilities
;
Electron correlation in binuclear transition metal compounds
;
INDO calculations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The Hartree-Fock (HF) instabilities in a series of bimetallocenes (1) and bimetallocenylenes (2) with Fe, Co, Ni and Cr as 3d centers have been investigated by means of a semiempirical INDO Hamiltonian. The HF picture is only valid in the case of the iron dimers. Strong correlation effects are encountered in the Co, Ni and Cr complexes. The necessary conditions for singlet, non-singlet (triplet) and non-real variations of the HF orbitals are discussed in detail. Singlet fluctuations are the result of intraatomic angular correlation (short-range) at each 3d center. The violation of the spin symmetry corresponds to a long-range interaction between the transition metal centers. Only for MOs with large 3d xz amplitudes there exists a channel for the interatomic spin decoupling. Consequences for polymetallocenes are shortly discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02394726
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