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
Pickard, F. C.; Pokon, E. K.; Liptak, M. D.; Shields, G. C. 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. J. Chem. Phys. 2005, 122 (2).
The GAUSSIAN 2, GAUSSIAN 3, complete basis set-QB3, and complete basis set-APNO methods have been used to calculate DeltaHdegrees and DeltaGdegrees values for ionic clusters of hydronium and hydroxide ions complexed with water. Results for the clusters H3O+(H2O)(n) and OH-(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 of Chemical Physics