|
Grigorenko B. L., Knyazeva M. A., Nemukhin A. V.
Quantum Chemistry
Simulation of Reaction in the Aqueous Clusters
Abstract
Ab
initio methods of quantum chemistry are used to study an influence of a finite
number of water molecules on the energy profiles of reactions OH- +
CO2® HCO3- and 2H2O ® H3O+ + OH-. For water molecules of
hydration shells, the effective fragment potential representation realized in
the GAMESS program, is employed. In both cases, complete geometry optimization
of geometry parameters of the systems, including positions of the surrounding
water molecules, is performed.
Copyright (C) Chemistry Dept., Moscow State University, 2002
|
|
