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• W2019927537 abstract "We present a theoretical study of the reaction of the hydroxyl radical with ethene using electronic structure calculations and direct-dynamics simulations. High-accuracy electronic structure calculations at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ level have been carried out to characterize the representative regions of the potential energy surface of various reaction pathways, including OH-addition and H-abstraction. These ab initio calculations have been employed to derive an improved set of parameters for the MSINDO semiempirical Hamiltonian specific to the OH+C2H4reaction. The specific-reaction-parameter Hamiltonian captures the ab initio data accurately, and has been used to perform direct quasiclassical trajectory simulations of the OH+C2H4reaction at collision energies in the range of 2–10 kcal/mol. The calculated cross sections reveal that the OH-addition reaction dominates at all energies over H-abstraction. In addition, the excitation function of addition is reminiscent of a barrierless capture process, while that for abstraction corresponds to an activated one, and these trends can be connected to the transition-state energies of both reactions. We note that the development of an accurate semiempirical Hamiltonian for the OH+C2H4 reaction in this work required the inclusion of empirical dispersion corrections, which will be important in future applications for which long-range intermolecular attraction becomes significant." @default.
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• W2019927537 date "2013-12-01" @default.
• W2019927537 modified "2023-09-23" @default.
• W2019927537 title "Chemical Dynamics Simulations of the Hydroxyl Radical Reaction with Ethene" @default.
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• W2019927537 doi "https://doi.org/10.1063/1674-0068/26/06/765-773" @default.
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