Resonance Raman and temperature-dependent electronic absorption spectra of cavity and noncavity models of the hydrated electron.

ABSTRACT: Most of what is known about the structure of the hydrated electron comes from mixed quantum/classical simulations, which depend on the pseudopotential that couples the quantum electron to the classical water molecules. These potentials usually are highly repulsive, producing cavity-bound hydrated electrons that break the local water H-bonding structure. However, we recently developed a more attractive potential, which produces a hydrated electron that encompasses a region of enhanced water density. Both our noncavity and the various cavity models predict similar experimental observables. In this paper, we work to distinguish between these models by studying both the temperature dependence of the optical absorption spectrum, which provides insight into the balance of the attractive and repu

SUBMITTER: Casey JR 

PROVIDER: S-EPMC3581931 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature