Abstract
Basic aspects of the choice of parameters entering a system of differential equations that simulate the sequence of chemical transformations in the case of initiation of a reaction by electromagnetic pulse excitation of reactant molecules are discussed. These parameters are the probabilities of spontaneous and stimulated dipole–dipole transitions and the frequency of quantum beats that lead to the reaction. A method for an a priori estimation of optimum values of these frequencies on the basis of fundamental characteristics of intramolecular processes has been specified. It has been noted that in theoretical prediction of the course of chemical reactions, the solution of the problem in the natural coordinate system (distance between the atoms), rather than Cartesian coordinates, can be more appropriate.
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Original Russian Text © V.I. Baranov, L.A. Gribov, I.V. Mikhailov, 2017, published in Khimiya Vysokikh Energii, 2017, Vol. 51, No. 6, pp. 472–479.
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Baranov, V.I., Gribov, L.A. & Mikhailov, I.V. A mathematical model of photochemical transformations: Analysis of the influence of basic characteristics of the model. High Energy Chem 51, 433–439 (2017). https://doi.org/10.1134/S0018143917060030
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DOI: https://doi.org/10.1134/S0018143917060030