H. Hettema et al., INTRAMOLECULAR BOND-LENGTH DEPENDENCE OF THE ANISOTROPIC DISPERSION COEFFICIENTS FOR INTERACTIONS OF RARE-GAS ATOMS WITH N2, CO, CL2, HCL AND HBR, Molecular physics, 80(3), 1993, pp. 533-548
Ab initio many body perturbation theory is used to calculate the imagi
nary frequency multipole polarizabilities of N2, Cl2, CO, HCl and HBr
as a function of bond length. These are combined with previously calcu
lated dynamic polarizabilities for rare gas atoms to obtain the intram
olecular bond length dependence of the anisotropic dispersion and indu
ction coefficients through R-8 for AB-X (AB = N2, Cl2, CO, HCl, HBr an
d X = He, Ne, Ar, Kr, Xe) interactions.