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Dynamics Calculations Based on Ab Initio Potential Energy Surfaces

  • Conference paper
Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules

Abstract

One of the most exciting developments in theoretical chemistry in the last few years has been the production of ab initio potential energy surfaces by electronic structure calculations and the use of these surfaces for dynamics calculations. With accurate enough surfaces, these dynamics calculations may yield results that rival the accuracy attainable experimentally. When that is achieved one also benefits from the extra detail available in the theoretical output. For example, the theoretical results may include interesting information about the dependence of cross sections on initial vibrational states in cases where only the initial translational energy has been experimentally varied, or they may yield product rotational distributions in cases where the experimental product-state resolution is only sufficient to distinguish vibrational structure. In other cases, theoretical rates may be calculated for systems on which no experiments have been performed. An even more dramatic example is the ability of theory to provide opacity functions, which are transition probabilities as functions of impact parameter. These functions are absolutely unattainable experimentally.

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Authors and Affiliations

  1. Department of Chemistry, University of Minnesota, Minneapolis, Minnesota, 55455, USA

    Donald G. Truhlar, Franklin B. Brown, David W. Schwenke & Rozeanne Steckler

  2. Chemical Dynamics Corporation, Columbus, Ohio, 43220, USA

    Bruce C. Garrett

Authors
  1. Donald G. Truhlar
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  2. Franklin B. Brown
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  3. David W. Schwenke
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  4. Rozeanne Steckler
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  5. Bruce C. Garrett
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Editor information

Editors and Affiliations

  1. Quantum Theory Project, University of Florida, USA

    Rodney J. Bartlett

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© 1985 D. Reidel Publishing Company

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Truhlar, D.G., Brown, F.B., Schwenke, D.W., Steckler, R., Garrett, B.C. (1985). Dynamics Calculations Based on Ab Initio Potential Energy Surfaces. In: Bartlett, R.J. (eds) Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5474-8_5

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  • DOI: https://doi.org/10.1007/978-94-009-5474-8_5

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8917-3

  • Online ISBN: 978-94-009-5474-8

  • eBook Packages: Springer Book Archive

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