title: Ground state analytical ab initio intermolecular potential for the Cl(2)-water system.
abstract: The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl2 molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl2 - H2O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by the comparison of ab initio results of Cl2 interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl2 on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results.
authors: Laboratoire de Physique des Lasers Atomes et Molécules, Unité Mixte de Recherche (UMR) 8523, Université Lille I, Bât. P5, 59655 Villeneuve d'Ascq Cedex, France.
authors: Laureline
authors: L
authors: Hormain
authors: Laboratoire de Physique des Lasers Atomes et Molécules, Unité Mixte de Recherche (UMR) 8523, Université Lille I, Bât. P5, 59655 Villeneuve d'Ascq Cedex, France.
authors: Maurice
authors: M
authors: Monnerville
authors: Laboratoire de Physique des Lasers Atomes et Molécules, Unité Mixte de Recherche (UMR) 8523, Université Lille I, Bât. P5, 59655 Villeneuve d'Ascq Cedex, France.
authors: Céline
authors: C
authors: Toubin
authors: Laboratoire de Physique des Lasers Atomes et Molécules, Unité Mixte de Recherche (UMR) 8523, Université Lille I, Bât. P5, 59655 Villeneuve d'Ascq Cedex, France.
authors: Denis
authors: D
authors: Duflot
authors: Laboratoire de Physique des Lasers Atomes et Molécules, Unité Mixte de Recherche (UMR) 8523, Université Lille I, Bât. P5, 59655 Villeneuve d'Ascq Cedex, France.
authors: Brigitte
authors: B
authors: Pouilly
authors: Laboratoire de Physique des Lasers Atomes et Molécules, Unité Mixte de Recherche (UMR) 8523, Université Lille I, Bât. P5, 59655 Villeneuve d'Ascq Cedex, France.
authors: Stéphane
authors: S
authors: Briquez
authors: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Cuernavaca 62209, México.
authors: Margarita I
authors: MI
authors: Bernal-Uruchurtu
authors: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Cuernavaca 62209, México.
authors: Ramón
authors: R
authors: Hernández-Lamoneda