FAR-INFRARED SPECTRA;
TEMPERATURE-DEPENDENCE;
LOW-FREQUENCY;
BOND NETWORK;
DYNAMICS;
SPECTROSCOPY;
RELAXATION;
D2O;
D O I:
10.1134/S0030400X09010044
中图分类号:
O43 [光学];
学科分类号:
070207 ;
0803 ;
摘要:
A two-fraction model that makes it possible to analytically calculate the complex dielectric permittivity of liquid water in wide frequency and temperature ranges is described. The far IR spectrum of water is found as a dielectric response of vibrating H2O monomers and dimers, while the spectrum of low-frequency (Debye) relaxation is found as a response of collective reorientations of associated water molecules. It is shown that the dielectric spectra of water calculated at -5.6, 27, and 81.4A degrees C agree well with its experimental spectra. The low-frequency Raman spectrum of water is calculated for the same set of model parameters as the spectrum of the complex dielectric permittivity. These spectra are found to correlate with each other, and the physical nature of the difference between them is clarified. An interpretation of the well-known anomaly of water at a temperature of T = 300 K is presented. It is shown that the number of water molecules that compose an associate at this temperature is minimal.
机构:
Hebei GEO Univ, Sch Water Resources & Environm, Shijiazhuang 050031, Hebei, Peoples R China
Hebei Prov Collaborat Innovat Ctr Sustainable Uti, Shijiazhuang 050031, Hebei, Peoples R China
Univ Georgia, Ctr Comp Quantum Chem, Athens, GA 30602 USAHebei GEO Univ, Sch Water Resources & Environm, Shijiazhuang 050031, Hebei, Peoples R China
Gao, Aifang
Li, Guoliang
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机构:
Univ Georgia, Ctr Comp Quantum Chem, Athens, GA 30602 USA
South China Normal Univ, Ctr Computat Quantum Chem, MOE Key Lab Theoret Chem Environm, Guangzhou 510006, Guangdong, Peoples R ChinaHebei GEO Univ, Sch Water Resources & Environm, Shijiazhuang 050031, Hebei, Peoples R China
Li, Guoliang
Peng, Bin
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机构:
Univ Georgia, Ctr Comp Quantum Chem, Athens, GA 30602 USA
South China Normal Univ, Ctr Computat Quantum Chem, MOE Key Lab Theoret Chem Environm, Guangzhou 510006, Guangdong, Peoples R ChinaHebei GEO Univ, Sch Water Resources & Environm, Shijiazhuang 050031, Hebei, Peoples R China
Peng, Bin
Xie, Yaoming
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机构:
Univ Georgia, Ctr Comp Quantum Chem, Athens, GA 30602 USAHebei GEO Univ, Sch Water Resources & Environm, Shijiazhuang 050031, Hebei, Peoples R China
Xie, Yaoming
Schaefer, Henry F., III
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机构:
Univ Georgia, Ctr Comp Quantum Chem, Athens, GA 30602 USAHebei GEO Univ, Sch Water Resources & Environm, Shijiazhuang 050031, Hebei, Peoples R China