Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water

Authors

George C. Shields, Bucknell UniversityFollow
Frank C. Pickard IV
Emma K. Pokon
Matthew D. Liptak

Publication Date

2005

Description

The GAUSSIAN 2, GAUSSIAN 3, complete basis set-QB3, and complete basis set-APNO methods have been used to calculate ΔH^∘ and ΔG^∘ values for ionic clusters of hydronium and hydroxide ions complexed with water. Results for the clusters H₃O⁺(H₂O)_n andOH⁻(H₂O)_n, where n=1–4 are reported in this paper, and compared against experimental values contained in the National Institutes of Standards and Technology (NIST) database. Agreement with experiment is excellent for the three ab initio methods for formation of these clusters. The high accuracy of these methods makes them reliable for calculating energetics for the formation of ionic clusters containing water. In addition this allows them to serve as a valuable check on the accuracy of experimental data reported in the NIST database, and makes them useful tools for addressing unresolved issues in atmospheric chemistry.

Journal

The Journal of Chemical Physics

Volume

122

Issue

2

First Page

024302-1

Last Page

024302-7

Department

Chemistry

Link to Published Version

http://link.aip.org/link/doi/10.1063/1.1811611

Recommended Citation

Shields, George C.; Pickard, Frank C. IV; Pokon, Emma K.; and Liptak, Matthew D.. "Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water." The Journal of Chemical Physics (2005) : 024302-1-024302-7.