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