Numerical evaluation of second and third virial coefficients of some inert gases via classical cluster expansion

Abstract

In this project we evaluate second virial coefficient of some inert gases via classical cluster expansion, assuming each atomic pair interaction is of Lennard-Jones type. We also try to numerically evaluate the third virial coefficient of Argon gas based on bipolar-coordinate integration (Mas et al. in J Chem Phys 10:6694, 1999), assuming the same Lennard-Jones potential as before. The second virial coefficient (Vega et al. in Phys Chem Chem Phys 4:3000–3007, 2002) calculated from our model are compatible to the experimental data [19] The temperature at which B2(T) → 0 is called the Boyle’s temperature TB (Vega et al. in Phys Chem Chem Phys 4:3000–3007, 2002) for the Lennard-Jines (12-6) potential. For the second virial coefficient of He, we obtain the Boyle’s temperature as follow: TB = 34.9312438964844 (K) B2(T) = 9.82958 × 10−6 (cm3/mol).