Intermolecular potential energy surface and thermophysical properties of propane.

摘要: A six-dimensional potential energy surface (PES) for the interaction of two rigid propane molecules was determined from supermolecular ab initio calculations up to coupled cluster with single, double, and perturbative triple excitations level theory 9452 configurations. An analytical site-site function 14 sites per molecule fitted calculated energies. To validate PES, second virial coefficient dilute gas shear viscosity thermal conductivity were computed. The dispersion part slightly adjusted such that quantitative agreement most accurate experimental data at room temperature achieved. PES yields values three properties are in very good best all temperatures.