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dc.contributor.authorOliveira, Alan Leone de Araújo-
dc.contributor.authorSilva, Mônica de Abreu-
dc.contributor.authorPirani, Fernando-
dc.contributor.authorMacedo, Luiz Guilherme Machado de-
dc.contributor.authorGargano, Ricardo-
dc.date.accessioned2021-06-11T11:01:35Z-
dc.date.available2021-06-11T11:01:35Z-
dc.date.issued2020-05-29-
dc.identifier.citationOLIVEIRA, 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.urihttps://repositorio.unb.br/handle/10482/41154-
dc.language.isoInglêspt_BR
dc.publisherWileypt_BR
dc.rightsAcesso Restritopt_BR
dc.titleHydrogen sulphide (H2S) and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes : a theoretical study of their dynamics, spectroscopy, and interactionspt_BR
dc.typeArtigopt_BR
dc.subject.keywordSulfeto de hidrogêniopt_BR
dc.subject.keywordGases nobrespt_BR
dc.identifier.doihttps://doi.org/10.1002/qua.26266pt_BR
dc.relation.publisherversionhttps://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26266pt_BR
dc.description.abstract1In 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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