Calculation of Transition Metal Compounds Using an Extension of the CNDO 
Formalism, I. Method of Calculation and Application to Mono-, Di- and 
Tetranuclear compounds

Freund, Hans-Joachim; Hohlneicher, Georg

doi:10.1007/BF00554098

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Calculation of Transition Metal Compounds Using an Extension of the CNDO Formalism, I. Method of Calculation and Application to Mono-, Di- and Tetranuclear compounds

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Freund, H.-J., & Hohlneicher, G. (1979). Calculation of Transition Metal Compounds Using an Extension of the CNDO Formalism, I. Method of Calculation and Application to Mono-, Di- and Tetranuclear compounds. Theoretica Chimica Acta, 51(2), 145-162. doi:10.1007/BF00554098.

Cite as: https://hdl.handle.net/21.11116/0000-000E-82AE-B

Abstract

An extended CNDO formalism for the treatment of large transition metal cluster systems is presented. After a detailed discussion of parametrization it is applied to a family of compounds, namely to Co(CO)_̅4 , Co₂(CO)₈, Co₄CO)₁₂, Mn₂(CO)₁₀. The results can be interpreted in the light of simple electron counting rules and additionally allow detailed insight in bonding capabilities of large metal cluster systems. Bridged and unbridged clusters are compared and the results are extrapolated to surface systems. In the case of Co₄(CO)₁₂ two possible stereoisomers of symmetry C_3v and T_d are discussed.