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Rate Constant Calculations for the H + H2 and F + H2 Reaction Systems within the Infinite-Order Sudden Approximation

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Potential Energy Surfaces and Dynamics Calculations

Abstract

In the past decade, much progress has been made in the quantum mechanical theory of molecular reactive scattering.1-11 It has become possible, at least for very simple, collinearly dominated atom-diatom systems not having too many electrons, for one to carry out calculations of detailed state-to-state reactive cross sections. To date, converged close coupling (CC) results6,7 are available only for the simplest system, H + H2, but studies of isotopic variations of this system are underway. In addition, these rigorous CC formalisms have been combined with new angular momentum decoupling approximations such as the CS12,13 (“coupled states” or “centrifugal sudden”) and IOS14-17 (“infinite-order sudden”) to yield approximate methods which are tractable for systems other than H + H2 (or isotopic variants).18-28 Although still restricted to collinearly dominated reactions, applications have recently been reported for the H + H2 18,19,22-24,26,27 and F + H2 20,25 systems.

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Authors and Affiliations

  1. Departments of Chemistry and Physics, University of Houston Central Campus, Houston, TX, 77004, USA

    V. Khare & D. J. Kouri

  2. Department of Chemical Physics, Weizmann Institute of Science, Rehovot, Israel

    J. Jellinek

  3. Department of Theoretical Physics and Applied Mathematics, Soreq Nuclear Research Center, Yavne, Israel

    M. Baer

  4. Department of Chemical Physics, Weizmann Institute of Science, Rehovot, Israel

    M. Baer

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  1. V. Khare
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  2. D. J. Kouri
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  3. J. Jellinek
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  4. M. Baer
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Editors and Affiliations

  1. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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Khare, V., Kouri, D.J., Jellinek, J., Baer, M. (1981). Rate Constant Calculations for the H + H2 and F + H2 Reaction Systems within the Infinite-Order Sudden Approximation. In: Truhlar, D.G. (eds) Potential Energy Surfaces and Dynamics Calculations. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-1735-8_19

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