Multi-property predictions from recent He-CO potential energy surfaces and related comments on the nature of heteronuclear-rare gas interactions

Recently two potential energy surfaces, an empirical potential V (3,3,3) and a potential of the exchange-Coulomb (XC) form, have been determined by fitting their adjustable parameters to the observed line positions of the same high resolution infra-red spectra of He–CO. Both yield results for the IR spectra in excellent agreement with experiment and with each other but, interestingly, there are significant differences between the XC and V (3,3,3) potentials as a function of relative orientation and interspecies distance for all regions of configuration space, and not just for the repulsive walls. In this paper several properties of the He–CO dimer, second virial, binary diffusion and shear viscosity (both interaction and mixture) coefficients, are used to discriminate between XC, V (3,3,3) and several other literature potentials. The explicit calculations of the transport properties are carried out in the Mason–Monchik approximation and then scaled to give good estimates of close coupling classical trajec...