title: Structure and dynamics of Br- ion in liquid methanol.
abstract: A Car-Parrinello molecular dynamics simulation has been performed on a solution of Br- in liquid methanol analyzing with particular attention charge transfer and polarization effects. The first solvation shell has been characterized in terms of H-bonds, and it has been found that the high polarization of the bromide gives rise to a stable solvent cage. The differences in the coordination number with the chloride can be ascribed to the ionic radius and to the stronger perturbations brought by the solvent to the bromide ion.
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italia.
authors.forename: Cristian
authors.initials: C
authors.lastname: Faralli
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.forename: Gianni
authors.initials: G
authors.lastname: Cardini
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Schettino