Title
Influence of structure on the polarizability of hydrated methane sulfonic acid clusters Influence of structure on the polarizability of hydrated methane sulfonic acid clusters
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Subject
Physics
Chemistry
Source (journal)
Journal of chemical theory and computation
Volume/pages
4(2011) :12 , p. 2122-2129
ISSN
1549-9618
ISI
000261613800014
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
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