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Theoretica chimica acta

, Volume 51, Issue 2, pp 145–162 | Cite as

Calculation of transition metal compounds using an extension of the CNDO formalism

I. Method of calculation and application to mono-, di- and tetranuclear compounds
  • Hans-Joachim Freund
  • Georg Hohlneicher
Original Investigations

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, Co4(CO)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 symmetryC3v andT d are discussed.

Key words

Transition metal compounds Adsorbate systems Extended CNDO 

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Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Hans-Joachim Freund
    • 1
  • Georg Hohlneicher
    • 1
  1. 1.Lehrstuhl für Theoretische Chemie der Universität zu KölnKölnFederal Republic of Germany

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