title: Influence of Structure on the Polarizability of Hydrated Methane Sulfonic Acid Clusters.
abstract: The relationship between polarizability and structure is investigated in methane sulfonic acid (MSA) and in 36 hydrated MSA clusters. The polarizabilities are calculated at B3LYP and MP2 level and further partitioned into molecular contributions using classic and iterative Hirshfeld methods. The differences in the two approaches for partitioning of polarizabilities are thoroughly analyzed. The polarizabilities of the molecules are found to be influenced in a systematic way by the hydrogen bond network in the clusters, proton transfer between MSA and water molecules, and weak interactions between water molecules and the methyl group of MSA.
authors.affiliation: Chemistry Department, University of Antwerp, Universiteitsplein 1, B2610 Antwerp, Belgium, and Institut Carnot de Bourgogne, UMR 5209 CNRS, Université de Bourgogne, 9 Avenue Alain Savary BP 47870, F-21078 Dijon Cedex, France.
authors.forename: Alisa
authors.initials: A
authors.lastname: Krishtal
authors.affiliation: Chemistry Department, University of Antwerp, Universiteitsplein 1, B2610 Antwerp, Belgium, and Institut Carnot de Bourgogne, UMR 5209 CNRS, Université de Bourgogne, 9 Avenue Alain Savary BP 47870, F-21078 Dijon Cedex, France.
authors.forename: Patrick
authors.initials: P
authors.lastname: Senet
authors.affiliation: Chemistry Department, University of Antwerp, Universiteitsplein 1, B2610 Antwerp, Belgium, and Institut Carnot de Bourgogne, UMR 5209 CNRS, Université de Bourgogne, 9 Avenue Alain Savary BP 47870, F-21078 Dijon Cedex, France.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy