An analytical approximation of the symmetry-adapted components of the collision-induced hyperpolarizability for H2–Rg pairs (Rg = Ar, Kr, Xe)

The induced hyperpolarizability Cartesian components have been ab initio computed for the H2–Kr and H2–Xe pairs, for three relative orientations and 17 intermolecular distances. Spherical symmetry-adapted components were deduced numerically from the ab initio data sets. The analytical model formulas for the symmetry-adapted vector and septor part of induced hyperpolarizability have been derived. The analytical model behavior of the hyperpolarizability symmetry-adapted components has been compared with the numerical ab initio data. A good comparison was observed in the long-range distance of induced hyperpolarizability.