Determination of potential energy functions and calculation transport properties of oxygen and nitric oxide via the inversion of reduced viscosity collision integrals at zero pressure

摘要

The potential energy functions of oxygen and nitric oxide have been determined via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain the analytical potential forms. The potentials reproduce viscosity, self-diffusion coefficient, and second virial coefficient of oxygen and nitric oxide in excellent accordance with the experimental data over a wide range of temperature. We have also derived very accurate equations for viscosity, self-diffusion coefficient, and second virial coefficient of 0, and NO at different temperatures. Comparisons of O-2-O-2 Potential with experimental potentials of Perugia group and ESMSV-type potential and ab initio potentials (MCRI-1/B3 and CCSD (T)/MCRI mixed model) and NO-NO potential with the recently determined potential by means of ab initio electronic structure calculations, CASSCF/CASPT2 (18/14)/6-311G(2d) have been also included. (c) 2006 Elsevier B.V. All rights reserved.