H2O on Lin clusters: a theoretical study
β Scribed by J.A. Schultz; W. McLean; L. Pedersen; R.C. Jarnagin
- Book ID
- 107732043
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 366 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
MP2 calculations are performed on selected structures of (H,O),. A prism-like structure is predicted to be lowest in energy, but three other structures are found to lie energetically within 0.3 kcal/mol of this structure. The S, hexagonal structure is predicted to lie 0.5-1.0 kcal/mol higher in ener
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