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Potential Energy Surfaces and Dynamics Calculations pp 661–684Cite as

Theoretical Studies of Reactions at Transition Metal Centers

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Abstract

For normal organic molecules, systematic studies in recent years have established the level of theoretical description* required to obtain reliable geometries,1-3 relative energies of isomers,3-5 excitation energies, and even bond energies.6-8 Considerations here are the type of basis set9 (minimal basis or STO-3G versus double zeta or 4-31G versus inclusion of polarization functions) and the levels of electron correlation (generalized valence bond, configuration interaction, or many-body perturbation theory) or lack of correlation (Hartree-Fock). Some of these considerations are outlined in other chapters in this book. However, for molecules containing transition metals there is yet much uncertainty concerning these matters.

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Author information

Authors and Affiliations

  1. Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, CA, 91125, USA

    Anthony K. Rappé & William A. Goddard III

Authors
  1. Anthony K. Rappé
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  2. William A. Goddard III
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Editor information

Editors and Affiliations

  1. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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© 1981 Springer Science+Business Media New York

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Rappé, A.K., Goddard, W.A. (1981). Theoretical Studies of Reactions at Transition Metal Centers. In: Truhlar, D.G. (eds) Potential Energy Surfaces and Dynamics Calculations. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-1735-8_27

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  • DOI: https://doi.org/10.1007/978-1-4757-1735-8_27

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-1737-2

  • Online ISBN: 978-1-4757-1735-8

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