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Theoretica chimica acta

, Volume 48, Issue 3, pp 241–249 | Cite as

An investigation of Hartree-Fock calculations on some d8 and d10 transition metal nitrosyls

  • J. Robert Jensen
  • Richard F. Fenske
Original Investigations

Abstract

Ab initio Hartree-Fock calculations have been performed on some systems involving a metal atom and a single nitrosyl group. These reveal a large splitting of the d-orbital energies. The importance of these in influencing the bonding picture is discussed and a method is introduced for the analysis of the contributions to individual Fock matrix elements. The source of the energy splitting is found to have its origin in the distribution of electron density on the metal atom rather than the electrostatic ligand field.

Key words

Transition metal nitrosyls 

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Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • J. Robert Jensen
    • 1
  • Richard F. Fenske
    • 1
  1. 1.Department of ChemistryUniversity of WisconsinWisconsinUSA

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