The (hyper)polarizabilities of AuXeF and XeAuF

Abstract A systematic study of the (hyper)polarizabilities of a series of Xe compounds, HXeF, AuXeF and XeAuF has been performed. A consistent hierarchy of basis sets and ab-initio methods involving HF, MP2, CCSD and CCSD(T), has been employed in order to investigate in depth the effect of Xe insertion on the above properties of HF and AuF. It was observed that the Xe position in AuF significantly modifies the (hyper)polarizability of the resulting derivative. The polarizability and first hyperpolarizability of AuXeF are remarkably larger than that of XeAuF.