title: On Ion and Molecular Polarization of Halides in Water.
abstract: The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. In this Letter dipolar interactions of halides in water are investigated through Car-Parrinello Molecular Dynamics simulations. Contrary to previous studies, a different polarization of first and second hydration shell water molecules is found. The analysis hints that existing classical polarizable force fields lack a description of short-range interactions which causes an overestimation of polarization effects.
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, Barcelona 08034, Spain.|Dipartimento di Chimica, Università degli Studi di Sassari, Sardinian Laboratory for Computational Materials Science SLACS (INFM-CNR) and INSTM, Via Vienna 2, 07100 Sassari, Italy.
authors.forename: Elvira
authors.initials: E
authors.lastname: Guàrdia
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, Barcelona 08034, Spain.|Dipartimento di Chimica, Università degli Studi di Sassari, Sardinian Laboratory for Computational Materials Science SLACS (INFM-CNR) and INSTM, Via Vienna 2, 07100 Sassari, Italy.
authors.forename: Ioannis
authors.initials: I
authors.lastname: Skarmoutsos
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, Barcelona 08034, Spain.|Dipartimento di Chimica, Università degli Studi di Sassari, Sardinian Laboratory for Computational Materials Science SLACS (INFM-CNR) and INSTM, Via Vienna 2, 07100 Sassari, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Masia