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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

By George C. Shields, Meghan E Dunn and Emma K Pokon

Abstract

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

Topics: water clusters, hydrogen bonding, quantum chemistry, G2, G3, CBS-QB3, CBS-APNO, Chemistry
Publisher: Bucknell Digital Commons
Year: 2004
OAI identifier: oai:digitalcommons.bucknell.edu:fac_journ-1163
Provided by: Bucknell University
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