Details

Autor(en) / Beteiligte

• Zheng, Renhui
• Wei, Wenmei
• Sun, Yuanyuan
• Song, Kai
• Shi, Qiang

Titel

Theoretical study of vibrational energy transfer of free OH groups at the water-air interface

Ist Teil von

• The Journal of chemical physics, 2016-04, Vol.144 (14), p.144701-144701

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2016

Quelle

Scitation (American Institute of Physics)

Beschreibungen/Notizen

• 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.