Ab Initio Computation of Thermophysical Properties of Dilute Fluorine Gas

Abstract

A new interaction potential energy surface for the F <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> dimer has recently derived from the quantum- mechanical ab initio calculations and described with a suitable analytical representation. In this work, our previous results of interaction potential energy surface for the F <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> dimer has been used in the framework of the quantum- statistical mechanics and of the corresponding kinetic theory to calculate the most important thermophysical properties of fluorine including second virial coefficient and differential scattering cross section; the theoretical results are compared with available experimental data. The transport collision integrals for F <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> -F <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> interaction are computed and tabulated; the results yield zero density transport coefficients that compare well with available measured data. Calculations have been done up to the first quantum correction for second virial coefficient and the second-order kinetic theory approximation for transport coefficients. The Mason-Monchick approximation (MMA) has been used for the calculation of collision integrals. Since fluorine is a highly reactive material, and because of its corrosive nature, there are limited experimental measurements for its molecular and bulk properties.