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

Arshad Khan

doi:10.1016/0009-2614(96)00711-7

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

Arshad Khan

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Abstract

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 mer 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 H₃O₂, H₅O₂, H₅O₃, and H₇O₃ species. The stabilization energy (SE)/monomer values for the most stable 26, 27 and 28 mer pentakaidecahedral clusters are 9.88, 10.58 and 10.98 kcal respectively with all the non H-bonding H atoms (NHB H) directed outward.

Original language	English (US)
Pages (from-to)	574-580
Number of pages	7
Journal	Chemical Physics Letters
Volume	258
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(96)00711-7
State	Published - Aug 23 1996

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(96)00711-7

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

abstract = "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 mer 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 H3O2, H5O2, H5O3, and H7O3 species. The stabilization energy (SE)/monomer values for the most stable 26, 27 and 28 mer 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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T1 - Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters

AU - Khan, Arshad

PY - 1996/8/23

Y1 - 1996/8/23

N2 - 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 mer 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 H3O2, H5O2, H5O3, and H7O3 species. The stabilization energy (SE)/monomer values for the most stable 26, 27 and 28 mer pentakaidecahedral clusters are 9.88, 10.58 and 10.98 kcal respectively with all the non H-bonding H atoms (NHB H) directed outward.

AB - 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 mer 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 H3O2, H5O2, H5O3, and H7O3 species. The stabilization energy (SE)/monomer values for the most stable 26, 27 and 28 mer 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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JO - Chemical Physics Letters

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

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