Abstract

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 SnCl 4. 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 SnCl 4 molecule is surrounded by twelve nearest neighbours. These results, as well as thermodynamical properties, are in good agreement with experimental findings.

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