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Effect of Potential Energy Surface Properties on Unimolecular Dynamics for a Model Alkyl Radical Dissociation Reaction: H-C-C → H + C=C

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Potential Energy Surfaces and Dynamics Calculations

Abstract

At the present very little is known about the effect of various potential energy surface properties on unimoleeular reaction dynamics. This is in sharp contrast to the current state of affairs for direct triatomic A + BC → AB + C absorption reactions.1-4 Detailed microscopic dynamical information such as reactive cross sections, energy partitioning In the reaction products, and velocity and angular momenta scattering angles has been gleaned for these reactions from molecular beam, infrared chemiluminescence, and laser fluorescence experiments. This data is of sufficient detail that it is possible to use classical trajectory calculations to resolve and characterize many important potential energy surface features. Initial attempts have also been made to elucidate important potential energy surface properties for complex polyatomic bimolecular reactions.5–9

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Authors and Affiliations

  1. Department of Chemistry, Wayne State University, Detroit, MI, 48202, USA

    William L. Hase & Ralph J. Wolf

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  1. William L. Hase
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  2. Ralph J. Wolf
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  1. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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Hase, W.L., Wolf, R.J. (1981). Effect of Potential Energy Surface Properties on Unimolecular Dynamics for a Model Alkyl Radical Dissociation Reaction: H-C-C → H + C=C. In: Truhlar, D.G. (eds) Potential Energy Surfaces and Dynamics Calculations. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-1735-8_2

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  • DOI: https://doi.org/10.1007/978-1-4757-1735-8_2

  • Publisher Name: Springer, Boston, MA

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