6533b7dbfe1ef96bd1270270

RESEARCH PRODUCT

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

Patrick SenetAlisa KrishtalChristian Van Alsenoy

subject

ProtonChemistryHydrogen bondPhysicsQuantitative Biology::GenomicsComputer Science Applicationschemistry.chemical_compoundQuantitative Biology::Quantitative MethodsChemistryComputational chemistryPolarizabilityMethane sulfonic acidPhysics::Atomic and Molecular ClustersMoleculePhysics::Atomic PhysicsPhysical and Theoretical ChemistryPhysics::Chemical PhysicsMethyl group

description

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.

10.1021/ct800295hhttps://hdl.handle.net/10067/917360151162165141