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Tracking energy transfer from excited to accepting modes : application to water bend vibrational relaxation

Autor
Rey, R.; Hynes, J.
Tipus d'activitat
Article en revista
Revista
Physical chemistry chemical physics
Data de publicació
2012
Volum
14
Número
18
Pàgina inicial
6332
Pàgina final
6342
DOI
https://doi.org/10.1039/c2cp23555b Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/16428 Obrir en finestra nova
URL
http://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp23555b Obrir en finestra nova
Resum
We extend, via a reformulation in terms of Poisson brackets, the method developed previously (Rey et al., J. Phys. Chem. A, 2009, 113, 8949) allowing analysis of the pathways of an excited molecule's ultrafast vibrational relaxation in terms of intramolecular and intermolecular contributions. In particular we show how to ascertain, through the computation of power and work, which portion of an initial excess molecular energy (e.g. vibrational) is transferred to various degrees of freedom (e.g. r...
Citació
Rey, R.; Hynes, J. Tracking energy transfer from excited to accepting modes : application to water bend vibrational relaxation. "Physical chemistry chemical physics", 2012, vol. 14, núm. 18, p. 6332-6342.
Paraules clau
Time-dependent Fluorescence, Hydrogen-bond Exchange, Solvation Dynamics, Liquid Water, Molecular-dynamics, Dipolar Molecule, Condensed-phase, Jump Mechanism, Polar-solvent, H2o
Grup de recerca
FIPACOM - First-principles approaches to condensed matter physics: quantum effects and complexity

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