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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorOliveira, Alan Leone de Araújo-
Autor(es): dc.creatorSilva, Mônica de Abreu-
Autor(es): dc.creatorPirani, Fernando-
Autor(es): dc.creatorMacedo, Luiz Guilherme Machado de-
Autor(es): dc.creatorGargano, Ricardo-
Data de aceite: dc.date.accessioned2021-10-14T17:57:27Z-
Data de disponibilização: dc.date.available2021-10-14T17:57:27Z-
Data de envio: dc.date.issued2021-06-11-
Data de envio: dc.date.issued2021-06-11-
Data de envio: dc.date.issued2020-05-29-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41154-
Fonte completa do material: dc.identifierhttps://doi.org/10.1002/qua.26266-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/620192-
Descrição: dc.descriptionIn 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.-
Publicador: dc.publisherWiley-
Relação: dc.relationhttps://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26266-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectSulfeto de hidrogênio-
Palavras-chave: dc.subjectGases nobres-
Título: dc.titleHydrogen sulphide (H2S) and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes : a theoretical study of their dynamics, spectroscopy, and interactions-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional – UNB

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