Quantum Effects on Global Structure of Liquid Water

被引：9

作者：

Lin, Ke ^{[1
]}

Hu, Nai-yin ^{[1
]}

Zhou, Xiao-guo ^{[1
]}

Liu, Shi-lin ^{[1
]}

Luo, Yi ^{[1
,2
]}

机构：

[1] Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China

[2] Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem, S-10691 Stockholm, Sweden

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2013年 / 26卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Light and heavy water; Quantum effect; Raman spectra; Structure; Temperature offset; HYDROGEN-BOND; TEMPERATURE-DEPENDENCE; RAMAN-SPECTROSCOPY; ISOSBESTIC POINTS; DENSITY; REARRANGEMENTS; DYNAMICS; H2O; D2O;

D O I：

10.1063/1674-0068/26/02/127-132

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The structure difference between light and heavy liquid water has been systematically investigated by high precision Raman. spectroscopy over the temperature range of 5-85 degrees C. Distinct difference between the Raman spectral profiles of two different liquid waters is clearly observed. By analyzing the temperature-dependent Raman spectral contour using global fitting procedure, it is found that the micro-structure of heavy water is more ordered than that of light water at the same temperature, and the structure difference between the light and heavy water decreases with the increase of the temperature. The temperature offset, an indicator for the structure difference, is determined to vary from 28 degrees C to 18 degrees C for the low-to-high temperature. It indicates that quantum effect is significantly not only at low temperature, but also at room temperature. The interaction energy among water molecules has also been estimated from van't Hoff's relationship. The detailed structural information should help to develop reliable force fields for molecular modeling of liquid water.

引用

页码：127 / 132

页数：6

共 32 条

[1] Quantum effects on the structure of water at constant temperature and constant atomic density [J].