Temperature Dependent Energies of Formation for Hydrogen-Bonded Water Clusters Using a Modified Mndo and a Statistical Mechanics Approach
Employing a modified MNDO treatment, the hydrogen-bond energies of large water clusters are computed. Considering a statistical mechanical treatment in association with the computed results, an expression of temperature dependent formation energy for water clusters to treat varying conditions of temperature and ambient humidities is introduced. Encouragingly, predicted formation energies (energies of formation) are found to be well correlated with the classical theory of capillarity approximation for the Gibbs free energy change. Based on the predicted energies of formation, stability of water clusters is discussed as a function of cluster size.
S. H. Salk et al., "Temperature Dependent Energies of Formation for Hydrogen-Bonded Water Clusters Using a Modified Mndo and a Statistical Mechanics Approach," Tetrahedron, vol. 44, no. 24, pp. 7373-7378, Elsevier, Jan 1988.
The definitive version is available at https://doi.org/10.1016/S0040-4020(01)86232-3
Mechanical and Aerospace Engineering
International Standard Serial Number (ISSN)
Article - Journal
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