| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374247 | Chemical Physics | 2012 | 7 Pages |
Abstract
⺠An ab initio simulation study is performed on deuterated liquid methanol at room temperature. ⺠The frequency-structure correlations of methanol molecules are investigated. ⺠Calculations are made for dynamics of hydrogen bonds and frequency fluctuations. ⺠Vibrational spectral hole dynamics calculations are also performed for selected OD stretch modes. ⺠The correlations of hydrogen bond relaxation with vibrational frequency fluctuations are discussed.
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Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Vivek K. Yadav, Anwesa Karmakar, Jyoti Roy Choudhuri, Amalendu Chandra,