Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

For (H2O) n where n = 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima for each cluster. For each isomer, we extrapolated the RI-MP2 energies to their complete basis set limit, included a CCSD(T)...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (43), p.12034-12046
Hauptverfasser:	Temelso, Berhane, Archer, Kaye A, Shields, George C
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Molecular Structure, Quantum Chemistry, General Theory Anharmonicity Binding energy Clusters Harmonics Isomers Molecular structure Order disorder Sampling
Online-Zugang:	Volltext
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