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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