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
Meghan E. Dunn,
Emma K. Pokon,
George C. Shields,
Meghan E. Dunn
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323
Search for more papers by this authorEmma K. Pokon
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323
Search for more papers by this authorCorresponding Author
George C. Shields
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323Search for more papers by this authorMeghan E. Dunn,
Emma K. Pokon,
George C. Shields,
Meghan E. Dunn
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323
Search for more papers by this authorEmma K. Pokon
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323
Search for more papers by this authorCorresponding Author
George C. Shields
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, NY 13323Search for more papers by this authorAbstract
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. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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