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 language | English (US) |
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Pages (from-to) | 426-434 |
Number of pages | 9 |
Journal | Journal of Chemical Theory and Computation |
Volume | 4 |
Issue number | 3 |
DOIs | |
State | Published - Mar 2008 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Physical and Theoretical Chemistry