Computational methods in solution chemistry

Abstract

The rapid development of computer speed and capacities has given access to computational research methods in wide areas of solution chemistry. The main methods for such applications are quantum chemical calculations on supermolecular systems and statistical simulations of the Monte Carlo and Molecular Dynamics type. The usage of these research tools is illustrated by an investigation on the structure of one molar zinc chloride and copper chloride solutions. Starting from ab-initio calculations, the construction of suitable intermolecular potential functions with approximate 3-body correction terms is shown, and these functions are then used in Monte Carlo simulations for aqueous solutions of the metal chlorides. The results of these simulations are discussed with respect to experimental data, proving that the computational methods can give very detailed information on structural questions, partly exceeding the limitations of experimental approaches. © 1991 IUPAC