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Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water
Ingrosso, Francesca; Rey Oriol, Rosendo; Elsaesser, Thomas; Hynes, James T.
Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
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 the average energy of an H2O molecule excited to the ν ) 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.
Àrees temàtiques de la UPC::Física::Física molecular
Energy transfer
Molecular dynamics--Computer simulation--Periodicals.
Transferència d'energia
Dinàmica molecular -- Simulació per ordinador -- Revistes Dinàmica molecular -- Simulació per ordinador -- Revistes
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
info:eu-repo/semantics/publishedVersion
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