Modelling the reaction OH-+ CO2→ HCO-3in the gas phase and in aqueous solution: a combined density functional continuum approach

Density functional theory methods combined with continuum models of solvation are used to predict the free energy profile of the reaction OH- + CO2 → HCO- 3 in aqueous solution. A barrier to the reaction is predicted with a height in good agreement with experiment, in contrast to the gas phase situation. The strategy used here may thus be of value in modelling complex reactions in the condensed phase.