Electrons in Molecular Liquids

Abstract

The development of theoretical methods to describe the electronic structures of molecules in the liquid phase is one of the most important issues of quantum chemistry because most chemical reactions are observed in solution. In this section, several topics are discussed concerning electrons in molecular liquids that are fundamental problems in describing chemical reactions in solution. First, intermolecular potentials are examined. It is shown that theoretical characterization of the energy components constituting the intermolecular potential is important to construct potential functions for use in simulation studies of molecular liquids. Second, the methods for calculating the electronic structures of solute molecules in solution are introduced. Several theoretical models based on the dielectric continuum approximation for solvents are compared. Further, a new method is discussed combining the ab initio methods for the electronic structures of solute molecules and the integral equation in the liquid state theory to obtain the distribution function of solvent molecules around the solute. Last, the structural and dynamic properties of solvated electrons in polar solvents are discussed.