Ab initio calculations of electric multipole moments, (higher) polarizabilities and first hyperpolarizabilitiy of (H2S)n, n = 1 – 4

Abstract In this work, the electric multipole moments μ α , Θ α β , Ω α β γ , Φ α β γ δ and the polarizabilities α α β , A α , β γ , E α , β γ δ , C α β , γ δ and the first hyperpolarizability β α β γ for H 2 S have been calculated at the MP2, CCSD and CCSD(T)/aug-cc-pVXZ (X = T, Q, 5) levels of theory. The multipole moments were extrapolated to the CBS limit. In addition, the electric properties of H 2 S and H 2 S dimer were computed using density functional theory. Some new stable configurations of complexes (H 2 S) n = 2–4 have been found. New insight has been obtained on the features of the vibrational spectra of considered complexes, and anisotropic and isotropic properties of Raman scattering of H 2 S dimer.