Liquid tin tetrachloride: a Monte Carlo simulation study

A simple five-site intermolecular potential function has been derived to re produce the results from high-level ab initio calculations of the gas-phase interaction energy for SnCl4, This adjusted intermolecular potential was u sed in a Monte Carlo statistical mechanical simulation of the Liquid at a t emperature of 25 degrees C and a pressure of 1 atm. The structural results, presented as a radial distribution function, reveal that in the first solv ation shell each SnCl4 molecule is surrounded by twelve nearest neighbours. These results, as well as thermodynamical properties, are in good agreemen t with experimental findings. (C) 2000 Elsevier Science B.V. All rights res erved.