Numerical evaluation of the second virial coefficients of anisotropic multipolar intermolecular potentials

The second virial coefficient and Boyle's temperature of three different anisotropic prolate models with orientational dependent potentials has been determined via numerical integration. Namely, the Gay-Berne, the Gay-Berne-Kihara and the Kihara potentials are treated, the latter used as consistence test. A prototype model with a given geometry with different multipolar anisotropies has been considered. In addition, Boyle temperatures are also evaluated with any desire accuracy. These calculations enlarge the compilation data set of molecular models owning values of the second virial coefficient. (C) 2016 Elsevier B.V. All rights reserved.