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Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water

Author
Ingrosso, F.; Rey, R.; Elsaesser, T.; Hynes, J.
Type of activity
Journal article
Journal
Journal of physical chemistry A
Date of publication
2009-06-18
Volume
113
Number
24
First page
6657
Last page
6665
DOI
https://doi.org/10.1021/jp9022713 Open in new window
Repository
http://hdl.handle.net/2117/6208 Open in new window
URL
http://pubs.acs.org/doi/full/10.1021/jp9022713 Open in new window
Abstract
A theoretical study of the water bend-to-libration energy transfer in liquid H2O has been performed by means of nonequilibrium classical molecular dynamics computer simulations. Attention has been focused on the time scale and mechanism of the decay of the fundamental H2O bend vibration and the related issue of the decay of water librational (hindered rotational) excitations, including the important role of that for the excited molecule itself. The time scales found are 270 fs for the decay of t...
Citation
Ingrosso, F. [et al.]. Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water. "Journal of physical chemistry A", 18 Juny 2009, vol. 113, núm. 24, p. 6657-6665.
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants

  • Ingrosso, Francesca  (author)
  • Rey Oriol, Rosendo  (author)
  • Elsaesser, Thomas  (author)
  • Hynes, James T.  (author)