Calculation of Properties of Ionic Water Clusters by the MNDO Method

Abstract

Airborne ions created by cosmic rays and earth radioactivity can be subject to hydration. Hydrated ion clusters are of great atmospheric importance, e.g. in regards to atmospheric electricity and ion nucleation. Computed results for the heats of formation and the entropy changes for small ion water clusters H3O+ (H2O)n are reported in comparison with observations and ab initio calculations. Despite the exclusion of hydrated ion clusters in the procedure of parameterization in our earlier modified treatment of MNDO (modified neglect of differential overlap) specifically for treating water clusters (H2O)n, computed results of the hydrated ion clusters are in reasonable agreement with observation and ab initio calculations.

Department(s)

Physics

Keywords and Phrases

Cosmic Ray; Enthalpy; Entropy; Hydrogen Bond Strength; Modified Neglect Of Differential Overlap; Water Cluster; Air Pollution; Atmospheric Composition; Meteorology; Particle Size Analysis; Ambient Aerosols; Condensation Nuclei Counters; Diffusion Batteries; Optical Particle Counters; Urban Atmospheres; Wind Speed

International Standard Serial Number (ISSN)

0960-1686

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1990 Elsevier, All rights reserved.

Publication Date

01 Jan 1990

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