The contribution of hydrogen bonding to the structure of liquid methanol

Abstract

We present a study of the structure of liquid methanol using the recently proposed extended RISM integral equation and Jorgensen’s transferable intermolecular potentials (TIPS). Results are obtained as a function of molecular ‘‘polarity’’ by scaling the partial Coulombic charges located at molecular interaction sites; at full polarity we compare to computer simulation results for the same potential. At the experimental density it is found that packing forces are predominant in determining many features of the liquid structure, as reflected in site–site correlation functions. The influence of hydrogen bonding is best characterized as a narrowing in the molecular distributions, resulting from an accommodation of the attractive forces within structural alternatives consistent with packing constraints.