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Dielectric properties and infrared spectra of liquid water: influence of the dynamic cross correlations

Autor
Marti, J.; Guardia, E.; Padro, J.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
1994-12
Volum
101
Número
12
Pàgina inicial
10883
Pàgina final
10891
DOI
https://doi.org/10.1063/1.467838 Obrir en finestra nova
Resum
Molecular dynamics simulation is applied to the study of the infrared spectra associated to translational, librational, and vibrational motions as well as to dielectric relaxation of liquid water. Flexible simple point charge (SPC) potentials are used in the simulations. Both dielectric and infrared spectra are calculated and compared with available experimental data. The effects of the dynamic cross correlations are analyzed by comparing the results for the time correlation functions of collect...
Paraules clau
Infrared spectra Liquid dielectrics Correlation functions Dielectric properties Dielectric relaxation
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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