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

[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 polariz...