The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters

Authors

George C. Shields, Bucknell UniversityFollow
Meghan E. Dunn
Emma K. Pokon

Publication Date

12-20-2004

Description

The Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO methods have been used to calculate geometries of neutral clusters of water, (H₂O)_n, where n = 2–6. The structures are in excellent agreement with those determined from experiment and those predicted from previous high-level calculations. These methods also provide excellent thermochemical predictions for water clusters, and thus can be used with confidence in evaluating the structures and thermochemistry of water clusters.

Journal

International Journal of Quantum Chemistry

Volume

100

Issue

6

First Page

1065

Last Page

1070

Department

Chemistry

Recommended Citation

Shields, George C.; Dunn, Meghan E.; and Pokon, Emma K.. "The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters." International Journal of Quantum Chemistry (2004) : 1065-1070.