Effect of structural parameters on polarizabilities of methanol clusters: A Hirshfeld study

Alisa Krishtal, Patrick Senet, Christian Van Alsenoy

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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%.

Original languageEnglish (US)
Pages (from-to)426-434
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume4
Issue number3
DOIs
StatePublished - Mar 1 2008
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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