Confinement effect on the hydrated electron behaviour

François-Xavier Coudert (1) , Anne Boutin (1)

1 LCPO - Laboratoire de Chimie Physique D'Orsay

We report the first direct simulation of an excess hydrated electron confined in a zeolite nanopore by means of mixed quantum-classical molecular dynamics. The experimental dependence of the hydrated electron absorption spectrum maximum upon water loading in faujasites is reproduced. The diffusion of the confined hydrated electron is also studied and a prediction of the diffusion coefficient is provided.

Domaines: Chimie théorique et/ou physique

François-Xavier Coudert, Anne Boutin. Confinement effect on the hydrated electron behaviour. Chemical Physics Letters, 2006, 428, pp.68-72. ⟨10.1016/j.cplett.2006.07.023⟩. ⟨hal-00087416⟩