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https://elib.belstu.by/handle/123456789/36107
Title: | Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O |
Authors: | Kandratsenka, Alexander Schroeder, Jörg Schwarzer, Dirk Vikhrenko, Vyacheslav S. |
Keywords: | vibrational energy nonequilibrium molecular dynamics simulations intermolecular interactions D2O solvent Landau–Teller calculations energy transfer |
Issue Date: | 2009 |
Citation: | Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O / Alexander Kandratsenka [et al.] // The Journal of chemical physics. - 2009. - Vol. 130, Iss. 17. - 174507 |
Abstract: | Vibrational energy relaxation of HOD in deuterated water is investigated performing classical nonequilibrium molecular dynamics simulations. A flexible SPC/E model is employed to describe the intermolecular interactions and the intramolecular potential of the D2O solvent. A more accurate intramolecular potential is used for HOD. Our results for the OH stretch, OD stretch, and HOD bend vibrational relaxation times are 2.7, 0.9, and 0.57 ps, respectively. Exciting the OH stretching mode the main relaxation pathway involves a transition to the bending vibration. These results are in agreement with recent semiclassical Landau–Teller calculations. Contrary to this previous work, however, we observe a strong coupling of bending and OH stretching mode to the HOD rotation. As a result almost half of the total vibrational energy is transferred through the HOD rotation to the bath. At the same time the most efficient acceptor mode is the D2O rotation indicating the importance of resonant libration-to-libration energy transfer. We also find significant vibrational excitation of the D2O bending mode of the D2O solvent by V-V energy transfer from the HOD bending mode. |
URI: | https://elib.belstu.by/handle/123456789/36107 |
Appears in Collections: | Статьи в зарубежных изданиях |
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