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S. S. Konyukhov, A. A. Moskovsky, D. A. Firsov, A. V. Nemukhin

Quantum chemistry modeling of the reaction OH- + CO2® HCO3- in water clusters

Abstract

Ab initio methods of quantum chemistry are used to compute the energy profile for the reaction OH- + CO2® HCO3- in presence of 10 water molecules. At the first stage of searching minimum energy geometry configurations of the entire system, the effective fragment potential approach for water molecules is applied. A basin hopping algorithm of searching global minima, which combines the Monte Carlo and gradient optimization methods, is utilized. At the next stage, the energies of the system (OH- + CO2)=(H2O)10 are computed with the second order Møller-Plessett perturbation theory. Changes in the structure of hydration shells of reaction participants are analyzed.
Moscow University Chemistry Bulletin.
2002, Vol. 43, No. 1, P. 4
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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