Hydrogen sulphide (H2S) and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes : a theoretical study of their dynamics, spectroscopy, and interactions

Oliveira, Alan Leone de Araújo; Silva, Mônica de Abreu; Pirani, Fernando; Macedo, Luiz Guilherme Machado de; Gargano, Ricardo

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Campo DC	Valor	Idioma
dc.contributor.author	Oliveira, Alan Leone de Araújo	-
dc.contributor.author	Silva, Mônica de Abreu	-
dc.contributor.author	Pirani, Fernando	-
dc.contributor.author	Macedo, Luiz Guilherme Machado de	-
dc.contributor.author	Gargano, Ricardo	-
dc.date.accessioned	2021-06-11T11:01:35Z	-
dc.date.available	2021-06-11T11:01:35Z	-
dc.date.issued	2020-05-29	-
dc.identifier.citation	OLIVEIRA, Alan Leone de Araújo et al. Hydrogen sulphide (H2S) and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: a theoretical study of their dynamics, spectroscopy, and interactions. International Journal of Quantum Chemistry, v. 120, n. 16, e26266, 2020. DOI: https://doi.org/10.1002/qua.26266.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41154	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Wiley	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Hydrogen sulphide (H2S) and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes : a theoretical study of their dynamics, spectroscopy, and interactions	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Sulfeto de hidrogênio	pt_BR
dc.subject.keyword	Gases nobres	pt_BR
dc.identifier.doi	https://doi.org/10.1002/qua.26266	pt_BR
dc.relation.publisherversion	https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26266	pt_BR
dc.description.abstract1	In this work, some basic features of the intermolecular bond in gas phase H2S-Ng complexes (Ng = He, Ne, Ar, Kr, Xe, and Rn) have been investigated in detail, coupling information from scattering experiments with results of quantum chemical calculations at the CCSD(T)/aug-cc-pVTZ level. Spectroscopic constants, rotovibrational energies, and lifetime as a function of temperature have been evaluated for the complete family of H2S-Ng systems, and an extensive study of involved intermolecular interactions has been performed. In particular, their nature has been characterized by exploiting Atoms-In-Molecules (AIM), Non-Covalent Interactions (NCI), Symmetry-Adapted Perturbation Theory (SAPT), and Charge Displacement (CD) methods, and it was found that all complexes are bound essentially by near-isotropic van der Waals forces, perturbed by weak-stabilizing charge (electron) transfer contributions. Obtained results also show that these additional contributions increase from He up to Rn, providing an appreciable chemical-stabilizing effect of the noncovalent intermolecular bond for H2S-heavier Ng systems.	pt_BR
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