title: Effect of Structural Parameters on the Polarizabilities of Methanol Clusters:  A Hirshfeld Study.
abstract: The polarizabilities of fifty methanol clusters (CH3OH)n, n = 1 to 12, were calculated at the B3LYP/6-311++G** level of theory and partitioned into molecular contributions using the Hirshfeld-I method. The resulting molecular polarizabilities were found to be determined by the polarizabilities of the two parts of the molecule, the hydrophilic hydroxyl group and the hydrophobic methyl group, each exhibiting a different dependency upon the local environment. The polarizability of the hydroxyl group was found to be dependent on the number, type, and strength of the hydrogen bonds a methanol molecule makes, whereas the polarizability of the methyl groups is mostly influenced by sterical hindrance. The findings were compared with the results obtained in a previous study on water clusters. The influence of the BSSE correction was investigated and found to increase polarizability values by up to 8.5%.
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