Theoretical studies of the interaction of H2O with small clusters of beryllium atoms
β Scribed by L. A. Curtiss; J. A. Pople
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 723 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0020-7608
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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
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