The second virial coefficient of 3-centerLennard-Jones molecules and its relation to 1- and 2- center molecules

Abstract

The second virial coefficients of homonuclear three-centerLennard-Jones molecules are calculated with various parameters of the isosceles triangle connecting the three sites. A special effort is made to establish the reducedBoyle temperaturesT B and the values of the second virial coefficients atT/T B=0.3 for the sake of comparison with one- and two-centerLennard-Jones molecules. It is shown that it is possible to find parameter values of the interaction potential of one- and two-centerLennard-Jones molecules which give very similar values of second virial coefficients forT/T B≥0.3, and the equivalence conditions are established. These conditions might not only give a basis for a microscopic scaling of state variables, but also some restrictions for the validity of the group contribution concept.