Publication
Title
Influence of structure on the polarizability of hydrated methane sulfonic acid clusters
Author
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.
Language
English
Source (journal)
Journal of chemical theory and computation
Publication
2011
ISSN
1549-9618
Volume/pages
4:12(2011), p. 2122-2129
ISI
000261613800014
Full text (Publishers DOI)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 14.10.2011
Last edited 19.04.2017
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