Hot Sulfur on the Rocks: The Reaction of Electronically Excited Sulfur Atoms with Water in an Ice-Surface Model.

ABSTRACT: In this contribution, we present a theoretical investigation of the reaction involving atomic sulfur in its first electronically excited state, ¹D, and H₂O on an ice-surface model. This study is motivated by the work of Giustini et al. (ACS Earth Space Chem., 2024, 8, 2318), which indicated a strong effect of the presence of four additional water molecules in the S(¹D) + H₂O reaction compared to the pure gas-phase case. Our simulation treats the long-range interactions (H-bonds and dispersion forces) with the ice water molecules in a much more realistic way being based on the use of a cluster of 18 water molecules, thus overcoming the limits of the small cluster used by Giustini et al. According to our results, S(¹

SUBMITTER: Di Genova G 

PROVIDER: S-EPMC12010427 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature