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

• Published in: International journal of quantum chemistry Vol. 120; no. 16
• Main Authors: Araujo Oliveira, Alan Leone, Abreu Silva, Mônica, Pirani, Fernando, Macedo, Luiz Guilherme Machado, Gargano, Ricardo
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15-08-2020; Wiley Subscription Services, Inc
• Subjects: Argon; atoms‐in‐molecules and SAPT method; Charge transfer; Chemistry; Coupling (molecular); H2S‐Ng complexes; Helium; Hydrogen sulfide; Neon; noncovalent interactions; Perturbation theory; Physical chemistry; Quantum chemistry; Quantum physics; Radon; Rare gases; rotovibrational spectroscopic constants; Van der Waals forces; Vapor phases; Xenon
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26266

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.
Basic features of the intermolecular bond in gas phase H2S‐noble gas complexes 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, lifetime, and an extensive study of involved intermolecular interactions have been evaluated. It was found that all complexes are bound essentially by near‐isotropic van der Waals forces, perturbed by weak‐stabilizing charge transfer contributions.