Physical Chemical Properties of Uncharged Water Clusters and One-Dimensional Ice Based on Quantal Calculations

Abstract

Progress on a variety of atmospheric problems requires a successful first-principles treatment of water cluster behavior. Here a systematic study is reported on the physical and chemical properties of finite water clusters as a function of size and on an infinite-sized cluster, i.e. ice, by modeling a one-dimensional crystal. A modified version of the semi-empirical quantum chemical technique MNDO, particularly well suited for hydrogen bonding, is used. The stability of the water clusters is examined at 0 K through binding energy considerations and a finite temperatures through free energy of formation information as given by statistical mechanical techniques. The effects of entropy are included. Information on these thermodynamics parameters for water clusters of large size is needed for an understanding of the atmospherically relevant heterogeneous nucleation process.

Department(s)

Physics

Keywords and Phrases

Entropy; Formation Heat; Heterogeneous Nucleation Process; Hydrogen Bond Strength; Ice; Quantal Calculation; Water Cluster; Aerosols; Atmospheric Composition; Atmospheric Humidity; Ice; Ions; Enthalpy; Hydrated Ion Clusters; Ion Water Clusters; Quantals

International Standard Serial Number (ISSN)

0960-1686

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1990 Pergamon Press, All rights reserved.

Publication Date

01 Jan 1990

Link to Full Text

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