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Recent Quantum Scattering Calculations on the H + H2 Reaction and Its Isotopic Counterparts

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The Theory of Chemical Reaction Dynamics

Part of the book series: NATO ASI Series ((ASIC,volume 170))

Abstract

This paper reviews recent developments in the theoretical description of the H + H2 reaction and its isotopic counterparts. Both methods and applications are considered, with an emphasis on quantum dynamics applications in three dimensional reactive collisions. Among the methods discussed are coupled channel (CC) and coupled states (CS) reactive scattering methods, reduced dimensionality exact quantum (RDEQ) methods, infinite order sudden (IOS) methods, coupled channel distorted wave (CCDW) methods and approximations thereto, and one dimensional reaction path methods used in variational transition state theory (VTST). Applications discussed center on four topics: (1) integral cross sections and rate constants for H + H2,D + H2, H + HD/DH and Mu (muonium) + H2; (2) vibrationally excited cross sections and rate constants for H + H2 and D + H2; (3) product state distributions in H + D2, and (4) reactive scattering resonances in H + H2. These applications generally indicate a high level of agreement between accurate theory and experiment, with several of the more approximate methods exhibiting nearly quantitative accuracy compared to CC or CS, and at a fraction of the computational effort. Some disagreement between theory and experiment still remains, however, with the rate constant for D + H2 (v=l) being the worst example in this regard. One of the most exciting new results in our review is that H + H2 posses es an apparently rich spectrum of resonance states associated with excitation of the bend mode simultaneously with the symmetric stretch.

Camille and Henry Dreyfus Teacher-Scholar.

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  1. Department of Chemistry, Northwestern University, Evanston, IL, 60201, USA

    George C. Schatz

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  1. University Chemical Laboratory, University of Cambridge, UK

    D. C. Clary

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Schatz, G.C. (1986). Recent Quantum Scattering Calculations on the H + H2 Reaction and Its Isotopic Counterparts. In: Clary, D.C. (eds) The Theory of Chemical Reaction Dynamics. NATO ASI Series, vol 170. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4618-7_1

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