(1) Special Projects A. Molecular Theory of Chemical Reactions in Solution

There are two aspects in chemical reactions: the reactivity or chemical equilibrium and the reaction dynamics. The reactivity of molecules is a synonym of the free energy difference between reactant and product. Two important factors determining the reactivity in solution are the changes in the electronic structure and the solvation free energy. Those quantities can be evaluated by the coupled quantum and the extended RISM equations, or the RISM-SCF theory. Formulating the reaction dynamics is much more demanding. The reaction dynamics in solutions involves two elements to be considered. One of those is the determination of reaction paths, the other the time evolution along the reaction path. The reaction path can be determined most naively by calculating the free energy map of reactin