Quantum and statistical mechanical studies of liquids. 7. Structure and properties of liquid methanol

摘要: Statistical mechanics simulations of liquid methanol at 25/sup 0/C have been carried out using an intermolecular potential function derived from ab initio molecular orbital calculations with added dispersion corrections. Detailed structural and thermodynamic information has obtained compares favorably the available experimental results including x-ray infrared data. The primarily consists long, winding hydrogen bonded chains. Roughly linear bonding dominates. Most monomers (56%) are in two bonds; 24 17% one three bonds, respectively, there is 2.5% monomer present liquid. Stereoplots give little indication dimers, though various higher oligomers evident. singly occur ends chains, while bonds Y junctions. For first time a simulation, binding energy distribution found to be bimodal rather than unimodal. peak proved due monomers. Overall, confirm capabilities computer-simulation techniques successfully model complex fluids.