Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH)

Abstract

We report an extensive theoretical investigation of the electric moments and dipole (hyper)polarizability of xenon dihydride. We have employed conventional ab initio and DFT methods and large, flexible Gaussian-type basis sets. Our best values for the electric moments are obtained at the CCSD level of theory and are Θ = −4.8760 ea 0 2 and Φ = −71.95 ea 0 4 . For the (hyper)polarizability, our best results, extracted from finite-field CCSD(T) calculations, are $$ \bar{\alpha } = 49.93 $$ and ∆α = 55.80 e 2 a 0 2 E −1 , for the mean and the anisotropy of the dipole polarizability and $$ \bar{\gamma } = 31.26 \times 10^{3} e^{4} a_{0}^{4} E_{h}^{ - 3} $$ for the mean second hyperpolarizability. Overall, the molecule is characterized by large (hyper)polarizability anisotropies. The DFT methods predict dipole polarizabilities comparable to those calculated by ab initio but overestimate the second hyperpolarizability.