Influence of structure on the polarizability of hydrated methane sulfonic acid clusters

Alisa Krishtal, Patrick Senet, Christian Van Alsenoy

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2122-2129
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume4
Issue number12
DOIs
StatePublished - Dec 9 2008
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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