Fa. Gianturco et S. Serna, APPROXIMATE CALCULATIONS OF TRANSPORT-PROPERTIES FOR THE HE-CH4 SYSTEM, The Journal of chemical physics, 100(6), 1994, pp. 4316-4323
The infinite order sudden (IOS) treatment of the dynamics that yields
the necessary collision integrals for the calculation of transport coe
fficients is tested for a gaseous mixture that includes a nonlinear po
lyatomic partner, the methane molecule, interacting with He. The use o
f a fully anisotropic potential obtained before from crossed beam expe
riments is shown to provide rather good agreement with the available e
xperiments for diffusion and viscosity coefficients over a broad range
of temperatures. The comparison with more accurate calculations alrea
dy carried out by us also shows extremely good agreement between the I
OS calculations and the earlier, much more costly, evaluation through
a quantum coupled states dynamics. The present calculations therefore
indicate that, even for a more complicated nonlinear molecular partner
in the mixture, IOS results for diffusion and viscosity coefficients
can provide a way of further improving the chosen form for the full po
tential energy surface of the system.