Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)

Martins, João Batista Lopes; Quintino, Rabeshe P.; Politi, José Roberto dos Santos; Sethio, Daniel; Gargano, Ricardo; Krakab, Elfi

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Campo DC	Valor	Idioma
dc.contributor.author	Martins, João Batista Lopes	-
dc.contributor.author	Quintino, Rabeshe P.	-
dc.contributor.author	Politi, José Roberto dos Santos	-
dc.contributor.author	Sethio, Daniel	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Krakab, Elfi	-
dc.date.accessioned	2021-03-09T19:23:41Z	-
dc.date.available	2021-03-09T19:23:41Z	-
dc.date.issued	2020-05-28	-
dc.identifier.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.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/40194	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier B.V.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Ligação de hidrogênio	pt_BR
dc.subject.keyword	Dímero de sulfeto de hidrogênio	pt_BR
dc.subject.keyword	Análise por conglomerados	pt_BR
dc.subject.keyword	Análise de modo vibracional local	pt_BR
dc.subject.keyword	Curva de energia potencial	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.saa.2020.118540	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S1386142520305199?via%3Dihub	pt_BR
dc.description.abstract1	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.	pt_BR
dc.description.unidade	Instituto de Química (IQ)	pt_BR
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