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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
Author(s) -
Dunn Meghan E.,
Pokon Emma K.,
Shields George C.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20251
Subject(s) - gaussian , basis set , basis (linear algebra) , thermochemistry , set (abstract data type) , statistical physics , chemistry , computational chemistry , mathematics , physics , computer science , density functional theory , geometry , programming language
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, (H 2 O) 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