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Theoretical Studies of Selected Reactions in the Hydrogen-Oxygen System

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Potential Energy Surfaces and Dynamics Calculations

Abstract

For a non-collinear polyatomic molecule composed of N atoms, the potential energy surface is a parametric function of (3N-6) internal coordinates. If M calculations are required to specify the energy dependence for one coordinate, M3N-6 calculations would be required to fully specify the surface. Clearly, a full ab initio characterization of a molecular potential energy surface is only possible for systems with few atoms.

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Author notes

  1. Stephen P. Walch

    Present address: Polyatomics Research Inc., 1101 San Antonio Road, Suite 420, Mountain View, CA, 94043, USA

Authors and Affiliations

  1. Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, IL, 60439, USA

    Thom. H. Dunning Jr., Stephen P. Walch & Albert F. Wagner

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  1. Thom. H. Dunning Jr.
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  2. Stephen P. Walch
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  3. Albert F. Wagner
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  1. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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Dunning, T.H., Walch, S.P., Wagner, A.F. (1981). Theoretical Studies of Selected Reactions in the Hydrogen-Oxygen System. In: Truhlar, D.G. (eds) Potential Energy Surfaces and Dynamics Calculations. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-1735-8_14

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  • DOI: https://doi.org/10.1007/978-1-4757-1735-8_14

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