Theoretical Study of Neutral Dipolar Atom in Water: Structure, Spectroscopy and Formation of an Excitonic State

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

1 LCPO - Laboratoire de Chimie Physique D'Orsay

We review theoretical studies on the properties of solvated neutral dipolar atoms. The combination use of mixed quantum classical molecular simulations and analytical mean-field dipolar excitonic state theory allows the rationalization of the experimental observations in terms of physical macroscopic properties. A very good agreement is observed between experiments, theory and simulations on the spectroscopic behavior of silver in water. Molecular simulations also give thermodynamic and kinetic information on the reduction reaction of the cation that leads to the neutral atom in an excitonic state.

Mots clés: excitonic state; hydrated neutral atom; solvated electron; molecular dynamics

Domaines: Chimie théorique et/ou physique

Riccardo Spezia, François-Xavier Coudert, Anne Boutin. Theoretical Study of Neutral Dipolar Atom in Water: Structure, Spectroscopy and Formation of an Excitonic State. Modern Physics Letters B, 2004, 18 (26/27), pp.1327-1345. ⟨10.1142/S0217984904007827⟩. ⟨hal-00199371⟩