Conference publications

Mathematical model of a microscopically equilibrate dissociation–recombination of a chemical bond in a gas phase

Dudorov V.V., Melchakova T.A.

Nizhiy Novgorod

"Математика. Компьютер. Образование". Cб. трудов X международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2003. Vol. 3. Pp. 161-170.

The mathematical model of a microscopically equilibrated dissociation – recombination of chemical bonds 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 dissociation – recombination mechanism, that is carried out under circumstances, when the energy of atoms (groups of atoms), forming a chemical bond, reaches a limit level value to this bond. Under these conditions the activated complex state was considered as the microscopically equilibrated molecular (chemical bond) state, meeting the condition ΔGr=0 with equilibrated ΔSr* and ΔHr*. For a complex reaction of a dissociation – recombination the model takes into consideration stages of the formation of quasimolecules or molecular complexes with the aid of the propounding method. A satisfactory agreement of the calculated and inquiry rate constants is observed.

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