Abstract
A simple semiempirical method is given for determining the hydrogen bond energy for water clusters in the vapor phase. This method is based on a general statistical-mechanical theory of clustering. The partition function for a system of clusters is used to determine the equilibrium distribution of clusters. In conjunction with available thermodynamic and spectroscopic data, the cluster equilibrium constants can be used to calculate the cluster potential energy and the hydrogen bond energy. Results for the water dimer agree quite well with other reported values obtained either by quantum-mechanical calculations or approximate thermodynamic estimates. A correct temperature dependence of the bond energies is found.
Recommended Citation
R. W. Bolandee et al., "Semiempirical Determination Of The Hydrogen Bond Energy For Water Clusters In The Vapor Phase. I. General Theory And Application To The Dimer," The Journal of Chemical Physics, vol. 50, no. 10, pp. 4402 - 4407, American Institute of Physics, Jan 1969.
The definitive version is available at https://doi.org/10.1063/1.1670910
Department(s)
Physics
Second Department
Chemistry
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2023 American Institute of Physics, All rights reserved.
Publication Date
01 Jan 1969
