title: A theoretical study on the reaction of ozone with aqueous iodide.
abstract: Atmospheric iodine chemistry plays a key role in tropospheric ozone catalytic destruction, new particle formation, and as one of the possible sinks of gaseous polar elemental mercury. Moreover, it has been recently proposed that reaction of ozone with iodide on the sea surface could be the major contributor to the chemical loss of atmospheric ozone. However, the mechanism of the reaction between aqueous iodide and ozone is not well known. The aim of this paper is to improve the understanding of such a mechanism. In this paper, an ab initio study of the reaction of aqueous iodide and ozone is presented, evaluating thermodynamic data of the different reactions proposed in previous experimental studies. In addition, the structures, energetics and possible evolution of the key IOOO(-) intermediate are discussed for the first time.
authors.affiliation: Departamento de Física Molecular, Instituto de Estructura de la Materia, IEM-CSIC, 28006 Madrid, Spain. oscar.galvez@csic.es.
authors.forename: Óscar
authors.initials: Ó
authors.lastname: Gálvez
authors.affiliation: Escuela de Ingeniería Industrial, Universidad de Castilla-La Mancha, 45071, Toledo, Spain.
authors.forename: M Teresa
authors.initials: MT
authors.lastname: Baeza-Romero
authors.affiliation: Escuela de Ingeniería Industrial, Universidad de Castilla-La Mancha, 45071, Toledo, Spain.
authors.forename: Mikel
authors.initials: M
authors.lastname: Sanz
authors.affiliation: Unidad de Química, Departamento de Sistemas y Recursos Naturales, E.T.S.I. Montes, Universidad Politécnica de Madrid, 28040 Madrid, Spain.
authors.forename: Luis F
authors.initials: LF
authors.lastname: Pacios