Calculation of Properties of Ionic Water Clusters by the MNDO Method
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.
C. K. Lutrus et al., "Calculation of Properties of Ionic Water Clusters by the MNDO Method," Atmospheric Environment Part A, General Topics, vol. 24, no. 6, pp. 1397-1399, Elsevier, Jan 1990.
The definitive version is available at https://doi.org/10.1016/0960-1686(90)90046-P
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)
Article - Journal
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