Temperature Dependent Energies of Formation for Hydrogen-Bonded Water Clusters Using a Modified Mndo and a Statistical Mechanics Approach
Abstract
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.
Recommended Citation
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
Department(s)
Mechanical and Aerospace Engineering
Second Department
Physics
International Standard Serial Number (ISSN)
0040-4020
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 1988 Elsevier, All rights reserved.
Publication Date
01 Jan 1988
