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Application of the Monte Carlo Method to Modeling Kinetic Processes of Polyatomic Molecules and Clusters: III. Kinetics of Reversible Reactions of Polyatomic Molecules

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Abstract

The Monte Carlo simulations of the reversible isomerization is carried out. The rate constants for the forward and reverse reaction of dichloroethylene cis–trans isomerization are determined for a broad range of initial conditions. Its is shown that the mutual effect of two actively interacting reactions occurring with energy exchange leads to a number of kinetic features of the process: characteristic changes in the rate constants during the process and the dependence of the equilibrium values of rate constants on pressure. The physical nature of these features associated with the disturbance of the function of distribution over vibrational energy due to the reaction is discussed.

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Authors and Affiliations

  1. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 177977, Russia

    I. V. Zhil'tsova, I. S. Zaslonlko & Yu. K. Karasevich

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  1. I. V. Zhil'tsova
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  2. I. S. Zaslonlko
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  3. Yu. K. Karasevich
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Zhil'tsova, I.V., Zaslonlko, I.S. & Karasevich, Y.K. Application of the Monte Carlo Method to Modeling Kinetic Processes of Polyatomic Molecules and Clusters: III. Kinetics of Reversible Reactions of Polyatomic Molecules. Kinetics and Catalysis 42, 443–451 (2001). https://doi.org/10.1023/A:1010500917638

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