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Accuracy and Availability of Potential Energy Surfaces

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Selectivity in Chemical Reactions

Part of the book series: NATO ASI Series ((ASIC,volume 245))

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Abstract

We judge the accuracy of a potential energy surface by how well we reproduce experimental data when it is used in calculations of nuclear dynamics. Dynamical calculations are not perfect; they may assume the Born-Oppenheimer approximation, they may be classical rather than quantum, they may be approximate or unconverged quantum calculations. However, in most cases gross disagreements between theory and experiment can be attributed to inaccuracies in the potential energy surfaces.

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Author information

Authors and Affiliations

  1. School of Chemistry and Molecular Sciences, University of Sussex, Falmer, BN1 9QJ, Brighton, Sussex, UK

    J. N. Murrell

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  1. J. N. Murrell
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Manchester, Manchester, UK

    J. C. Whitehead

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© 1988 Kluwer Academic Publishers

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Murrell, J.N. (1988). Accuracy and Availability of Potential Energy Surfaces. In: Whitehead, J.C. (eds) Selectivity in Chemical Reactions. NATO ASI Series, vol 245. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3047-6_21

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  • DOI: https://doi.org/10.1007/978-94-009-3047-6_21

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-7870-2

  • Online ISBN: 978-94-009-3047-6

  • eBook Packages: Springer Book Archive

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