Monte Carlo-MST: New strategy for representation of solvent configurational space in solution

A new procedure for the representation of the configurational space of solutes in solution is presented. The method is based on the combination of standard Monte Carlo techniques with the continuum model developed by the Pisa group in its semiclassical version, which was developed by our group. The suitability of the method for exploring the configurational space of chemical systems in solution has been tested by analyzing the dimers of formic acid, imidazole, and benzene, as well as the interaction between the ammonium cation and the formate anion. The results in aqueous solution are compared with those obtained in a gas phase environment. The calculations provide detailed information on the interaction modes between monomers and their contribution to the dimer. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 665-678, 1999.