DIELECTRIC-PROPERTIES AND INFRARED-SPECTRA OF LIQUID WATER - INFLUENCE OF THE DYNAMIC CROSS CORRELATIONS

被引：99

作者：

MARTI, J ^{[1
]}

GUARDIA, E ^{[1
]}

PADRO, JA ^{[1
]}

机构：

[1] UNIV POLITECN CATALUNYA,DEPT FIS & ENGN NUCL,E-08034 BARCELONA,SPAIN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 12期

关键词：

D O I：

10.1063/1.467838

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. © 1994 American Institute of Physics.

引用

页码：10883 / 10891

页数：9

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