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

• Published in: Chemical physics letters 2013-03, Vol.561-562, p.14-17
• Main Authors: Bancewicz, Tadeusz, Maroulis, George
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2013.01.016

[Display omitted] ► CI hyperpolarizabilities for H2–Rg via MP and CC cluster calculations. ► The calculations rely on atom/molecule specific purpose-oriented GTF basis sets. ► SA components of the CI hyperpolarizabilities for H2–Rg have been computed. ► The analytical model for the multipolar-type SA components has been proposed. ► A good comparison is observed with ab initio data. 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.