Theoretical study of intermolecular interaction energy for F₂? F2 complex

The ab initio intermolecular pair potentials of F-2 dimer were calculated for five leading stable configurations, using the symmetry-adapted perturbation theory. We employ an improved Lennard-Jones potential to best fit the potential energy surface of each leading configuration. The molecular anisotropy is characterized through the expansion of the degrees of freedom of the analytical potential energy surface (PES) using the spherical harmonics. The resulting analytical PES is used to calculate the second virial coefficients and compared with the experimental values and other theoretical works to test the quality of the presented intermolecular potential. Finally, we performed the theoretical computation of viscosity and self-diffusion transport properties for the F-2 ? F-2 system.