Determination of the Potential Energy Function of CF₄−CF₄ via the Inversion of Reduced Viscosity Collision Integrals at Zero Pressure

Abstract

The potential energy function of carbon tetrafluoride has been determined via the inversion of reduced viscosity collision integrals at corresponding states and zero pressure and fitted to obtain an analytical potential form. A comparison of the potential with the recently determined potential by means of ab initio molecular orbital calculations at the MP2/6-31+G(3d) level of theory has been included. The interaction potential energy from the inversion procedure reproduces, within experimental error, the viscosity, self-diffusion coefficient, and second virial coefficient of carbon tetrafluoride over a wide temperature range. We have also derived very accurate equations for the viscosity, self-diffusion coefficient, and second virial coefficient of carbon tetrafluoride in a more extended temperature range than those of previous ones.

Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation

“…[22]. The direct inversion procedure for the viscosity is based on idea that at a given T * the value of X (2,2)* is determined by the potential over only a small range of separation distance around a value of r [23].…”

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

“…where the values of a, q * , V Ã o , and a 1 -a 4 are given in [21,22]. The direct inversion procedure for the viscosity is based on the idea that at a given T * the value of X (2,2)* is determined by the potential over only a small range of separation distance around a value of r [23].…”

Transport coefficients of high temperature CF<inf>4</inf>, C<inf>2</inf>F<inf>6</inf>, and C<inf>3</inf>F<inf>8</inf> as candidate of SF<inf>6</inf>

“…Much interest in fluorine-containing compounds appears due to their widespread use as gaseous candidate of insulation gas SF 6 and these gaseous and their mixtures with SF 6 are studied in gas insulation and short current interruption process due to their excellent dielectric and arc extinguishing properties [1]- [2].…”