Abstract
A method has been devised for researching the mechanisms of ion-molecule reactions in aqueous solutions, which involves deriving an approximate reaction path by means of a model Hamiltonian, in which the medium is described by a set of point Langevin dipoles. At the stationary points on the PES derived in that way, the solvation may be simulated by means of a more accurate scheme for the medium, namely by direct optimization of the potential energy for the solvate shell. The method has been tested on the reaction CO2+OH−⇄HCO3 −. The model Hamiltonian has been constructed by MINDO/3. Good agreement with experiment is obtained.
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Translated from Teoreticheskaya i Éxperimental'naya Khimiya, Vol. 23, No. 3, pp. 281–288, May–June, 1987.
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Levchuk, V.N., Sheikhet, I.I. & Simkin, B.Y. A theoretical method of researching ion-molecule reactions in solution. Theor Exp Chem 23, 261–267 (1987). https://doi.org/10.1007/BF00531377
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DOI: https://doi.org/10.1007/BF00531377