An electrostatic approach for the interaction between molecules (original) (raw)

In this paper we present an analysis of the electrostatic interaction between a solute molecule and its environment in non-reactive systems. The model has been applied in some calculations for the methane, ethane, methanol and hydrogen fluoride as solutes and water as a solvent. The results for the electrostatic interaction are compared with the corresponding ones obtained with the use of semi-empirical methods. The agreement is very satisfactory, and since the method developed here does not take a lot of computational time, it is quite suitable to predict stable configurations for the relative orientations of the solute and solvent molecules.