Automatic Calculation of the Transport Collision Integrals with Tables for the Morse Potential

Abstract

A computer program is described for calculating the classical and quantal JWKB Chapman—Enskog collision integrals Ω(l,s) (T) for any reasonable interaction potential. With the program it was possible in about 10 or 15 min on a fast computer to calculate more than 500 collision integrals covering a complete range of values of l, s, and T to an accuracy of better than 1 part in 1000. This was made possible by the use of efficient numerical techniques such as weighted Gaussian quadratures and by the general optimization of all numerical and logical processes. The program was checked against previous tables for the Lennard-Jones and Stockmayer potentials. It was also used to list values of the collision integrals and Kihara's corrections to the coefficients of viscosity, thermal conductivity, diffusion and thermal diffusion for the Morse potential.