Mathematical model of a microscopically eguilibrate reaction of a substitution of atoms and radicals in a gas phase
Dudorov V.V., Mishanov A.R.
"Математика. Компьютер. Образование". Cб. трудов XI международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2004. Vol. 2. Pp. 821-828.
The mathematical model of a microscopically equilibrated reaction of a substitution of atoms and radicals in a gas phase has been suggested. The model is based on the utilization of the theory of the transition state (an activated complex) in limits of a microscopically equilibrated mechanism of a substitution reaction, that is carried out under circumstances, when the energy of atoms (groups of atoms), forming a chemical bond , taking part in the substitution reaction, reaches a limit level value to this bond. Under these conditions the transition state was considered as the microscopically equilibrated state of an activated complex (chemical bonds, taking part in the substitution reaction), meeting top equilibrated values of thermodynamics characteristics of chemical bonds, taking part in the substitution reaction. A satisfactory agreement of the calculated and inquiry rate constants of substitution (exchange) reactions of atoms and radicals in a gas phase is observed.
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