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Normal Coordinate Treatment of Liquid Water and Calculation of Vapor Pressure Isotope Effects

 

作者: B. Gellai,   W. A. Van Hook,  

 

期刊: Isotopenpraxis Isotopes in Environmental and Health Studies  (Taylor Available online 1985)
卷期: Volume 21, issue 8  

页码: 261-268

 

ISSN:0021-1915

 

年代: 1985

 

DOI:10.1080/10256018508623513

 

出版商: Taylor & Francis Group

 

关键词: dynamic function studies;isotope effects;normal-mode analysis;partition function;thermal equilibrium;vapor pressure;water vapor

 

数据来源: Taylor

 

摘要:

A vibrational analysis of liquid water is reported, assuming a completely hydrogen-bonded network with continuously varying strengths of the hydrogen bonds. Frequency distribution calculations are made for intramolecular stretching and bending modes and for the intermolecular frequency region. The calculated distributions are compared with the experimental spectroscopic ones. As another test vapor pressure isotope effects are calculated from the theoretical distributions for some isotopic water molecules. Results are compared with ones of other authors obtained from a mixture model.

 

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