Abstract
Computer simulation of interactions in the NH3-CO2-H2O system was performed using a quantum-chemical method B3LYP/6-31G(d,p) for the simulation of the possible routes of the reactions and the estimation of the energy parameters: interaction energy between molecules in complexes, activation energy of forward and reverse reactions, and the heat of the reaction. A new version of termolecular reaction mechanism is proposed and investigated. The probability of realization of various paths of interaction in the NH3-CO2-H2O system was shown to be determined by the temperature: at low temperatures the termolecular mechanism is more probable, while at the temperatures close to the standard conditions carbamate and bimolecular mechanisms are preferable.
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Original Russian Text © T.R. Prosochkina, E.L. Artem’eva, E.A. Kantor, 2013, published in Zhurnal Obshchei Khimii, 2013, Vol. 83, No. 1, pp. 13–17.
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Prosochkina, T.R., Artem’eva, E.L. & Kantor, E.A. Computer simulation of interactions in the NH3-CO2-H2O system. Russ J Gen Chem 83, 10–14 (2013). https://doi.org/10.1134/S1070363213010027
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DOI: https://doi.org/10.1134/S1070363213010027