Interaction dipole moment, polarizability and hyperpolarizability in the KrXe heterodiatom

We have obtained the interaction dipole moment, polarizability and hyperpolarizability of the KrXe heterodiatom from finite-field second-order Møller-Plesset perturbation theory and density functional theory calculations. Our best value for the interaction dipole moment is in close agreement with the available experimental estimate. We find that in a small neighborhood around the experimental bond length of Re = 7.94a0 the mean and the anisotropy of the dipole polarizability and the mean dipole hyperpolarizability vary as:α¯int(R)/e2a02Eh-1≈0.04+0.09(R-Re)-0.04(R-Re)2,Δαint(R)/e2a02Eh-1≈5.37-1.58(R-Re)+0.27(R-Re)2-0.04(R-Re)3,β¯int(R)/e3a03Eh-2≈-8.72+7.81(R-Re)-2.23(R-Re)2+0.15(R-Re)3.The interaction hyperpolarizability exhibits a highly non-trivial dependence on the interatomic distance for short separations.