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Lowest-Energy Structures of Water Clusters (H 2 O) 11 and (H 2 O) 13

✍ Scribed by Bulusu, Satya; Yoo, Soohaeng; Aprà, Edo; Xantheas, Sotiris; Zeng, Xiao Cheng


Book ID
125995394
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
108 KB
Volume
110
Category
Article
ISSN
1089-5639

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Theoretical studies of tetrakaidecahedra
✍ Arshad Khan 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 440 KB

The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is m

Theoretical studies of structures and st
✍ Arshad Khan 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 468 KB

The 26, 27 and 28 mer pentakaidecahedral water clusters were studied by applying the intermediate neglect of differential overlap self-consistent field restricted Hartree-Fock method (INDO SCF RHF) after parameterization for H and O atoms. The 27 and 28 met clusters have one and two water molecules