Equilibrium, thermodynamic, and transport properties of polyatomic gases from molecular structure

Abstract

AbstractThe possibility of predicting physical properties for polyatomic gases entirely from molecular structure has been explored. Intramolecular force constants for the bonds can be drawn from spectroscopically established tables and applied successfully to molecules involving a large variety of structures. A vibrational analysis of the molecule using these constants yields the thermodynamic functions of the ideal gas. The intermolecular pair potential parameters for the spherical core model of Kihara can be obtained quantitatively from molecular constants, and this potential can be used in obtaining the dilute gas transport properties. A linear relationship was found between the Kihara sphereical core size and Pitzer's acentric factor. Also from the Kihara model the critical constants are derived, which allows one to use Pitzer's compressibility tables for the dense gas corrections to the ideal gas law and the excess functions of the thermodynamic quantities. A complete package of computer programs which predict all important physical properties directly from input name alone has been written and tested. Suggestions are given for future work needed to improve many of the techniques presented.