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Title: Hydrogen sulphide (H2S) and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes : a theoretical study of their dynamics, spectroscopy, and interactions
Authors: Oliveira, Alan Leone de Araújo
Silva, Mônica de Abreu
Pirani, Fernando
Macedo, Luiz Guilherme Machado de
Gargano, Ricardo
Assunto:: Sulfeto de hidrogênio
Gases nobres
Issue Date: 29-May-2020
Publisher: Wiley
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:
Abstract: 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.
Appears in Collections:IF - Artigos publicados em periódicos

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