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• W2062747519 abstract "A number of significant structures of NH3(H2O)n (n = 3, 4) clusters have been identified by ab initio Monte Carlo simulated annealing, a procedure that efficiently samples minima on a potential energy surface. In this procedure, energies were computed ab initio at each Monte Carlo step by the B3-LYP density functional method with the 6-31G* basis set. All geometries of the isomers found for each cluster were refined in full conventional geometry optimizations, and frequency analyses were performed at both the B3-LYP and MP2 levels with the 6-311+G(d,p) basis set. The B3-LYP and MP2 energy orders were confirmed with single point QCISD(T) calculations with the 6-311+G(d,p) basis set performed on the MP2 optimized geometries. Only associated isomers were found for NH3(H2O)3. However, for NH3(H2O)4 both associated and dissociated structures were found." @default.
• W2062747519 created "2016-06-24" @default.
• W2062747519 creator A5068336755 @default.
• W2062747519 date "2002-10-19" @default.
• W2062747519 modified "2023-10-16" @default.
• W2062747519 title "Theoretical Study of Microscopic Solvation of Ammonia in Water Clusters: NH₃(H₂O)<i>_n</i>, <i>n</i> = 3, 4" @default.
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• W2062747519 doi "https://doi.org/10.1021/jp025954l" @default.
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