Title:	Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)
Authors:	Martins, João Batista Lopes Quintino, Rabeshe P. Politi, José Roberto dos Santos Sethio, Daniel Gargano, Ricardo Krakab, Elfi
Assunto::	Ligação de hidrogênio Dímero de sulfeto de hidrogênio Análise por conglomerados Análise de modo vibracional local Curva de energia potencial
Issue Date:	28-May-2020
Publisher:	Elsevier B.V.
Citation:	MARTINS, João Batista Lopes et al. Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 239, 118540, 5 out. 2020. DOI: https://doi.org/10.1016/j.saa.2020.118540.
Abstract:	Previous studies have shown that the weakly bonded H2S dimer demands high level quantum chemical calculations to reproduce experimental values. We investigated the hydrogen bonding of H2S dimer using MP2 and CCSD(T) levels of theory in combination with aug-cc-pV(D,T,Q)Z basis sets. More precisely, the binding energies, potential energy curves, rovibrational spectroscopic constants, decomposition lifetime, and normal vibrational frequencies were calculated. In addition, we introduced the local mode analysis of Konkoli-Cremer to quantify the hydrogen bonding in the H2S dimer as well as providing for the first time the comprehensive decomposition of normal vibrational modes into local modes contributions, and a decomposition lifetime based on rate constant. The local mode force constant of the H2S dimer hydrogen bond is smaller than that of the water dimer, in accordance with the weaker hydrogen bonding in the H2S dimer.
metadata.dc.description.unidade:	Instituto de Química (IQ)
DOI:	https://doi.org/10.1016/j.saa.2020.118540
metadata.dc.relation.publisherversion:	https://www.sciencedirect.com/science/article/abs/pii/S1386142520305199?via%3Dihub
Appears in Collections:	Artigos publicados em periódicos e afins

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.