Dielectric properties and infrared spectra of liquid water: Influence of the dynamic cross correlations
- 15 December 1994
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 101 (12) , 10883-10891
- https://doi.org/10.1063/1.467838
Abstract
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 collective and individual properties.Keywords
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