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液体水中的自由OH及其结构改变
林珂,周晓国,刘世林*,罗毅*
作者单位E-mail
林珂 中国科学技术大学合肥微尺度物质科学国家实验室(筹), 化学物理系合肥230026  
周晓国 中国科学技术大学合肥微尺度物质科学国家实验室(筹), 化学物理系合肥230026  
刘世林* 中国科学技术大学合肥微尺度物质科学国家实验室(筹), 化学物理系合肥230026 slliu@ustc.edu.cn 
罗毅* 中国科学技术大学合肥微尺度物质科学国家实验室(筹), 化学物理系合肥230026瑞典皇家理工学院生物工程学院理论化学系斯德哥尔摩S-10691 luo@kth.se 
摘要:
液体水中自由OH的确认对理解液体水的微观结构非常重要. 通过随温度变化的水的拉曼光谱分析其相对强度的变化及退偏比,发现了自由-OH存在的直接证据,结果显示虽然液体水从5 oC到85 oC结构发生明显变化,但是自由-OH的含量几乎不变,且含量非常少,约为3%. 这表明了氢键从四氢键形式断裂时更容易发生在氢键受体部位.
关键词:  水,自由OH,拉曼光谱,微观结构
DOI:10.1063/1674-0068/26/02/121-126
分类号:
基金项目:
Identification of Free OH and its Implication on Structural Changes of Liquid Water
Ke Lin,Xiao-guo Zhou,Shi-lin Liu*,Yi Luo*
Abstract:
The molecular structure of liquid water has been an outstanding issue for many years. The identification of free -OH holds the key in differentiating structure models for liquid water. By analyzing the relative changes of the intensity and depolarization ratio in temperature dependent Raman spectra, the occurrence of free -OH in liquid water is unambiguously de-termined. Furthermore, upon the increase of temperature from 5 oC to 85 oC, the structure of liquid water undergoes significant change, but the relative proportion of free -OH is con-siderably small and remains almost unchanged. This implies that the breaking of hydrogen bond from the tetrahedral structure prefers to occur at the site of the hydrogen acceptor. The energetic favoring of the structural change for liquid water is thus clearly revealed from experiments.
Key words:  Water, Free -OH, Raman spectrum, Micro-structure