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Updated: Jun 22, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water
Francesca Ingrosso1, Rossend Rey, Thomas Elsaesser
1Département de Chimie, Ecole Normale Supérieure, UMR 8640 Pasteur, 24 rue Lhomond, 75231 Paris Cedex 05, France. Francesca.Ingrosso@cbt.uhp-nancy.fr
Abstract:
A theoretical study of the water bend-to-libration energy transfer in liquid H(2)O 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 H(2)O 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 the average energy of an H(2)O molecule excited to the nu = 1 state of the bending oscillator and less than 100 fs for excess rotational (librational) kinetic energy, both consistent with recent ultrafast infrared experimental results. The energy flow to the excited molecule rotation and through the first several solvent shells around the excited water molecule is discussed in some detail.
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