How to Probe Hydrated Dielectrons Experimentally: <i>Ab Initio</i> Simulations of the Absorption Spectra of Aqueous Dielectrons, Electron Pairs, and Hydride.

ABSTRACT: In the radiation chemistry of water, two hydrated electrons (e_hyd^-) can react to form H₂ and OH^-. Experiments and simulations suggest that this reaction occurs through a mechanism involving colocalization of two e_hyd^-'s into the same solvent cavity, forming a hydrated dielectron ((ehyd)22-) intermediate, with aqueous hydride (H^-) as a subintermediate. However, there has been no direct experimental observation of either (ehyd)22- or H^-. Here, we present TD-DFT-based predictions for the absorption spectrum of open-shell-singlet and triplet e_hyd^- pairs, (ehyd)22-, and H^-. We find that relative to e_hyd^-, triplet and open-shel

SUBMITTER: Mei KJ 

PROVIDER: S-EPMC11440606 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature