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

In this work, the electric multipole moments mu(alpha), Theta(alpha beta), Omega(alpha beta gamma), Phi(alpha beta gamma delta) and the polarizabilities alpha(alpha beta),A(alpha,beta gamma), E-alpha,E-beta gamma delta, C-alpha beta,C-gamma delta and the first hyperpolarizability beta(alpha beta gamma) for H2S 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 H2S and H2S dimer were computed using density functional theory. Some new stable configurations of complexes (H2S)(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 H2S dimer. (C) 2017 Elsevier B.V. All rights reserved.