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Updated: Jun 23, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O
Alexander Kandratsenka1, Jörg Schroeder, Dirk Schwarzer
1Max-Planck-Institut für Biophysikalische Chemie, D-37077 Göttingen, Germany. akandra@gwdg.de
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 D(2)O 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 D(2)O rotation indicating the importance of resonant libration-to-libration energy transfer. We also find significant vibrational excitation of the D(2)O bending mode of the D(2)O solvent by V-V energy transfer from the HOD bending mode.
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