Symmetry breaking in the Hartree-Fock approximation for binuclear transition metal compounds-a theoretical investigation based on a variable model operator

1983 ◽  
Vol 24 (2) ◽  
pp. 185-237 ◽  
Author(s):  
Michael C. Böhm
Keyword(s):  
Transition Metal ◽  
Symmetry Breaking ◽  
Theoretical Investigation ◽  
Transition Metal Compounds ◽  
Model Operator ◽  
Variable Model ◽  
Metal Compounds ◽  
Hartree Fock

The Validity of the Hartree-Fock (HF) Picture in Diamagnetic Binuclear Transition Metal Compounds: trans[(η5 -C5H5)Fe(CO)2]2

1982 ◽  
Vol 37 (3) ◽  
pp. 241-247
Keyword(s):  
Wave Function ◽  
Transition Metal ◽  
Closed Shell ◽  
Iron Complex ◽  
Transition Metal Compounds ◽  
Metal Compounds ◽  
Hartree Fock ◽  
Hf Wave ◽  
Binuclear Iron

Abstract The Thouless instability conditions in the binuclear iron complex 1 have been investigated by means of a semiempirical INDO approach. The behaviour of the restricted Hartree-Fock (HF) wave function with respect to singlet, non-singlet and complex variations of the orbitals is studied. The existence of a spin decoupled solution near the diamagnetic closed shell groundstate is demonstrated. The nature of the correlation processes (angular vs left-right) for the various orbital fluctuations is discussed.

Superconductivity of some transition metal compounds

1980 ◽  
Vol 34 (1) ◽  
pp. 45-50 ◽  
Author(s):  
A.Nørlund Christensen ◽  
S.E. Rasmussen ◽  
G. Thirup
Keyword(s):  
Transition Metal ◽  
Transition Metal Compounds ◽  
Metal Compounds
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