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Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry pp 179–187Cite as

Applications of the LCGTO-Xα Method to Transition Metal Carbonyls

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Part of the book series: NATO ASI Series ((ASIC,volume 176))

Abstract

LCGTO-Xα calculations have been performed on the compounds Ni(CO)4 and Fe(CO)5. The agreement with experimental data for the metal to carbon bond lengths and for the force constants is satisfactory. The deviations are significantly smaller than those encountered in Hartree-Fock calculations. A systematic trend to overestimate the metal to carbon bond strength is observed and attributed to the local density approximation.

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Author information

Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie, Technische Universität München, 8046, Garching, Germany

    N. Rösch & H. Jörg

  2. Naval Research Laboratory (Code 6129), Theoretical Chemistry Section, Washington, D.C., 20375, USA

    B. I. Dunlap

Authors
  1. N. Rösch
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  2. H. Jörg
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  3. B. I. Dunlap
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Editor information

Editors and Affiliations

  1. Centre National de la Recherche Scientifique, Strasbourg, France

    A. Veillard

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© 1986 D. Reidel Publishing Company

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Rösch, N., Jörg, H., Dunlap, B.I. (1986). Applications of the LCGTO-Xα Method to Transition Metal Carbonyls. In: Veillard, A. (eds) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. NATO ASI Series, vol 176. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4656-9_13

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  • DOI: https://doi.org/10.1007/978-94-009-4656-9_13

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-277-2237-9

  • Online ISBN: 978-94-009-4656-9

  • eBook Packages: Springer Book Archive

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