Liquid tin tetrachloride: a Monte Carlo simulation study

A simple five-site intermolecular potential function has been derived to reproduce the results from high-level ab initio calculations of the gas-phase interaction energy for SnCl4. This adjusted intermolecular potential was used in a Monte Carlo statistical mechanical simulation of the liquid at a temperature of 25°C and a pressure of 1 atm. The structural results, presented as a radial distribution function, reveal that in the first solvation shell each SnCl4 molecule is surrounded by twelve nearest neighbours. These results, as well as thermodynamical properties, are in good agreement with experimental findings.