Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21

Arshad Khan

doi:10.1016/0009-2614(93)E1413-B

Theoretical studies of the clathrate structures of (H₂O)₂₀, H⁺ (H₂O)₂₀ and H⁺ (H₂O)₂₁

Arshad Khan

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Abstract

Structures of (H₂O)₂₀ (W20), H⁺ (H₂O)₂₀ and H⁺ (H₂O)₂₁ (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.

Original language	English (US)
Pages (from-to)	443-450
Number of pages	8
Journal	Chemical Physics Letters
Volume	217
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(93)E1413-B
State	Published - Jan 21 1994

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21",

abstract = "Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.",

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T1 - Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21

AU - Khan, Arshad

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N2 - Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.

AB - Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.

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Theoretical studies of the clathrate structures of (H₂O)₂₀, H⁺ (H₂O)₂₀ and H⁺ (H₂O)₂₁

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