An intermolecular potential function for the methanol dimer from ab initio calculations

摘要: An intermolecular potential function for the methanol dimer has been derived from ab initio molecular orbital calculations with a minimal basis set (STO‐3G). Dimerization energies 270 orientations of chosen using energy distributed random geometries method were fit to 12‐6‐1 function. A five particle model was adopted each monomer consisting oxygen atom two pseudotone pairs, hydroxyl hydrogen and methyl group. The bound is excellent, while repulsive points are less well represented owing simple By analyzing accurate functions methane water dimers, corrections methyl–methyl oxygen–hydrogen dispersion interactions estimated. modified proven successful in simulations liquid methanol.