Ontology highlight
ABSTRACT:
SUBMITTER: Kumar A
PROVIDER: S-EPMC4636950 | biostudies-literature | 2015 Aug
REPOSITORIES: biostudies-literature
Kumar Anil A Walker Jonathan A JA Bartels David M DM Sevilla Michael D MD
The journal of physical chemistry. A 20150801 34
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 l ...[more]