Theoretical study of vibrational energy transfer of free OH groups at the water-air interface
Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibratio...
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| Veröffentlicht in: | The Journal of chemical physics 2016-04, Vol.144 (14), p.144701-144701 |
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| container_end_page | 144701 |
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| container_issue | 14 |
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| container_title | The Journal of chemical physics |
| container_volume | 144 |
| creator | Zheng, Renhui Wei, Wenmei Sun, Yuanyuan Song, Kai Shi, Qiang |
| description | Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. It is also found that, due to the small intermolecular vibrational couplings, the intermolecular vibrational energy transfer pathway that is very important in bulk water plays a much less significant role in the vibrational energy relaxation of the free OH groups at the water-air interface. |
| doi_str_mv | 10.1063/1.4945424 |
| format | Article |
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In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. 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| ispartof | The Journal of chemical physics, 2016-04, Vol.144 (14), p.144701-144701 |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Couplings ENERGY TRANSFER EXPERIMENTAL DATA HYDROXYL RADICALS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERFACES Mathematical analysis Molecular dynamics MOLECULAR DYNAMICS METHOD REACTION KINETICS Vibration analysis VIBRATIONAL STATES |
| title | Theoretical study of vibrational energy transfer of free OH groups at the water-air interface |
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