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Theoretica chimica acta

, Volume 32, Issue 1, pp 87–91 | Cite as

The complete multi-ζ electric dipole moment matrix of π-(C6H6) Cr(CO)3 and tests of semi-empirical MO models

  • P. J. Hauser
  • R. S. Evans
  • A. F. Schreiner
Relationes

Abstract

First, we evaluated the complete electric dipole moment matrixeZ using a multi-ζ AO basis on Cr, C, and O centers fortheimportant, parent organometallic molecule π-C6H6Cr(CO)3. Second, we generated ground state LCAO-MO eigenvectors employing five commonly used semi-empirical procedures for molecules of this size which contain transition metals. Transformation of operator matrixeZ into the MO space of each of the five methods then leads us to conclude that the empirical input of Basch, Viste and Gray is most suitable. Finally, we compare the merits of several single-ζ basis orbitals with the multi-ζ metal orbitals.[/p]

Key words

Dipole moment Benzene chromium carbonyl Multi-C dipole matrix NDEA pre-doctoral fellow 

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Copyright information

© Springer-Verlag 1973

Authors and Affiliations

  • P. J. Hauser
    • 1
  • R. S. Evans
    • 1
  • A. F. Schreiner
    • 1
  1. 1.Department of ChemistryNorth Carolina State UniversityRaleighUSA

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