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Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters

โœ Scribed by Arshad Khan

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
468 KB
Volume
258
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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 respectively within the cavity of the distorted pentakaidecahedral cage, and the H atoms on the surface are rearranged giving H302, H502, H503, and H703 species. The stabilization energy (SE)/monomer values for the most stable 26, 27 and 28 met pentakaidecahedral clusters are 9.88, 10.58 and 10.98 kcal respectively with all the non H-bonding H atoms (NHB H) directed outward.

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