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
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
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DOI：
10.1002/qua.20251
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发表时间：
2004-12-20
影响因子：
2.2
通讯作者：
Shields, GC
中科院分区：
文献类型：
--
作者：
Dunn, ME;Pokon, EK;Shields, GC
用Gaussian-2、Gaussian-3、Complete Basis Set-QB 3和Complete Basis Set-APNO方法计算了中性水分子团簇（H_2O）（n ′）的几何构型，其中n = 2-6。的结构是在极好的协议与那些从实验中确定的和那些从以前的高级计算预测。这些方法也提供了很好的水分子团簇的热化学预测，因此可以用于评估水分子团簇的结构和热化学的信心。(C)2004 Wiley Periodicals，Inc.
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. (C) 2004 Wiley Periodicals, Inc.