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

• Published in: Chemical physics letters Vol. 692; pp. 184 - 190
• Main Authors: Kalugina, Y.N., Sunchugashev, D.A., Cherepanov, V.N.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.01.2018
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2017.12.026

[Display omitted] •(Higher) polarizabilitites and multipole moments for (H2S) n = 1–4 are reported.•The performance of the commonly used DFT functionals was assessed.•New stable configurations for n = 3,4 have been found. In this work, the electric multipole moments μα,Θαβ,Ωαβγ,Φαβγδ and the polarizabilities ααβ,Aα,βγ,Eα,βγδ,Cαβ,γδ and the first hyperpolarizability βαβγ 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.