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• W2018572723 abstract "On a recent analytical potential energy surface developed by two of the authors, an exhaustive kinetics study, using variational transition state theory with multidimensional tunneling effect, and dynamics study, using both quasi-classical trajectory and full-dimensional quantum scattering methods, was carried out to understand the reactivity of the NH(3) + H → NH(2) + H(2) gas-phase reaction. Initial state-selected time-dependent wave packet calculations using a full-dimensional model were performed, where the total reaction probabilities were calculated for the initial ground vibrational state and for four excited vibrational states of ammonia. Thermal rate constants were calculated for the temperature range 200-2000 K using the three methods and compared with available experimental data. We found that (a) the total reaction probabilities are very small, (b) the symmetric and asymmetric N-H stretch excitations enhance the reactivity, (c) the quantum-mechanical calculated thermal rate constants are about one order of magnitude smaller than the transition state theory results, which reproduce the experimental evidence, and (d) quasi-classical trajectory calculations, which were performed with the main goal of analyzing the influence of the zero-point energy problem on the final dynamics results, reproduce the quantum scattering calculations on the same surface." @default.
• W2018572723 created "2016-06-24" @default.
• W2018572723 creator A5054348390 @default.
• W2018572723 creator A5077010575 @default.
• W2018572723 creator A5083399969 @default.
• W2018572723 date "2011-07-06" @default.
• W2018572723 modified "2023-10-18" @default.
• W2018572723 title "Kinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering" @default.
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• W2018572723 doi "https://doi.org/10.1063/1.3605242" @default.
• W2018572723 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21744898" @default.
• W2018572723 hasPublicationYear "2011" @default.
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