Chemical Physics Letters, Vol.389, No.4-6, 293-297, 2004
Semi-empirical calculation of second Kerr-effect virial coefficients of atoms and small molecules
We present semi-empirical calculations of the second Kerr-effect virial coefficients B-K(T) of the noble gases Ar, Kr, and Xe, the alkanes CnH2n-2 (n less than or equal to 5) CF4, and SF6. The calculations are performed by using the recently developed model of a temperature-dependent Lennard-Jones potential U(R, T). The incremental pair-polarizability anisotropy Deltaalpha(12)(R) is approximated according to existing theories. Very good agreement between calculated and experimental data is found for the higher alkanes. In the case of the noble gases a significant discrepancy between calculations and experiments still remains. (C) 2004 Elsevier B.V. All rights reserved.