A Simple ab Initio Model for the Hydrated Electron That Matches Experiment.

Since its discovery over 50 years ago, the "structure" and properties of the hydrated electron have been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy "zero Kelvin" structure found for any 4-water (or larger) anion cluster, at any post-Hartree–Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (Uhlig, Marsalek, and Jungwirth, J.

Hydroxymethyl radical self-recombination in high-temperature water.

The self-recombination reaction of (•)CH2OH radicals in neutral aqueous solution has been studied at temperatures up to 300 °C at a pressure of 220 bar using pulse radiolysis and transient absorption. (•)CH2OH species decay by second-order kinetics independent of the applied dose, with a rate constant at 22 °C of 2k = 1.4 ± 0.