Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H₂S∙∙∙SO₂.

ABSTRACT: The present study employs high-level ab initio calculations to investigate the structure, vibrational frequencies, and electronic properties of H₂S∙∙∙SO₂. The analysis of vibrational frequencies reveals an intramolecular vibrational energy transfer phenomenon, where energy from the stretching modes of H₂S is transferred to the ν1s mode of SO₂. At the CCSD(T)/aug-cc-pVQZ level, the interaction energy between H₂S and SO₂ is predicted to be 2.78 kcal/mol. Electron propagator theory calculations yield a HOMO-LUMO gap of 8.24 eV for H₂S∙∙∙SO₂. Furthermore, by utilizing ab initio results for the adiabatic ionization energy and electron affinity, the electrophilicity of H₂S∙∙∙SO₂ is estim

SUBMITTER: Magalhaes IOM 

PROVIDER: S-EPMC10535889 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature