Hydrogen sulphide H 2 S 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 2020-08, Vol.120 (16)
• Main Authors: de Araujo Oliveira, Alan Leone, de Abreu Silva, Mônica, Pirani, Fernando, de Macedo, Luiz Guilherme Machado, Gargano, Ricardo
• Format: Article
• Language: English
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26266

In this work, some basic features of the intermolecular bond in gas phase H 2 S‐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 H 2 S‐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 H 2 S‐heavier Ng systems.