The Effect of Xenon Insertion on the Linear and Non-Linear Optical Properties of HXeOH and HXeSH

Abstract

The linear and nonlinear optical (L&NLO) properties of the recently synthesized Xenon compounds HXeOH and HXeSH are studied. For this purpose a hierarchy of basis sets in connection with the widely used electron correlation methods, MP2, CCSD, CCSD(T), were employed in order to discuss the dipole moment, polarizability and first hyperpolarizability of these compounds. It was found that Xe insertion has a great effect on the hyperpolarizability of H2O and H2S. A significant electron correlation contribution was also observed, in particular for HXeSH. The strongly ionic character (H-Xe)+ (A-H)−, where A=O or S, of these compounds was elucitated by employing a natural bond orbital analysis. The enhanced NLO response of the studied species has been rationalized by employing a two-state model.