Rf. Snider et S. Alavi, Bound-free gas transport coefficients via the time correlation formulationbased on an atomic picture, J CHEM PHYS, 110(17), 1999, pp. 8533-8542
The values of gas transport coefficients, when both unbound particles and b
ound pairs are present, are standardly accounted for by treating the gas as
a mixture of free atoms and bound pairs and using the well-known expressio
ns for the transport coefficients for a mixture. But since the bound pairs
consist of two atoms, it should also be possible to start from a purely ato
mic picture of the gas. This paper accomplishes that aim, starting with the
time correlation function expression for the transport coefficient in term
s of atomic variables. (C) 1999 American Institute of Physics. [S0021-9606(
99)50117-7].