Analytical treatment of second virial coefficient over Lennard-Jones (2n - n) potential and its application to molecular systems

作者：Mamedov B A^*; Somuncu E

来源：Journal of Molecular Structure, 2014, 1068: 164-169.

DOI：10.1016/j.molstruc.2014.04.006

• Second virial coefficient
• Lennard-Jones potential
• Thermodynamics
• Van der Waals equation

We have given analytical formulae for computing the second virial coefficient depending on the intermolecular potential energy. Computationally simple and useful formulas are derived for the second virial coefficient using the Lennard-Jones (2n - n) potential. As an example of the effectiveness of the method we present the calculation results of the second virial coefficients of the molecules He, Ne, Ar, Kr, Xe, N-2, CH4, CF4, H-2, CO2, C2H4, C6H6, O-2, CO, C2H6, C3H8, C(CH3)(4), C6H6-CH4O, C6H6-C2H6O, C6H6-C3H6O and C6H6-C4H10O. The results of the calculations are in good agreement with the data available in the literature.

• 出版日期2014-6-25