Ab initio studies of (H2O)28 hexakaidecahedral cluster with Ne, N2, CH4, and C2H6 guest molecules in the cavity

Arshad Khan

doi:10.1063/1.1462619

Ab initio studies of (H₂O)₂₈ hexakaidecahedral cluster with Ne, N₂, CH₄, and C₂H₆ guest molecules in the cavity

Arshad Khan

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26 Scopus citations

Abstract

Stability of hexakaidecahedral clusters was examined by optimizing geometry at the Hartree-Fock (HF) level followed by a single point energy calculation in the presence of Ne, N₂, CH₄ and C₂H₆. The single and double occupancy of the cage cavity were examined for N₂ and CH₄. It was found that the cluster with single occupancy is more stable than that with the double occupancy.

Original language	English (US)
Pages (from-to)	6628-6633
Number of pages	6
Journal	Journal of Chemical Physics
Volume	116
Issue number	15
DOIs	https://doi.org/10.1063/1.1462619
State	Published - Apr 15 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1462619

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abstract = "Stability of hexakaidecahedral clusters was examined by optimizing geometry at the Hartree-Fock (HF) level followed by a single point energy calculation in the presence of Ne, N2, CH4 and C2H6. The single and double occupancy of the cage cavity were examined for N2 and CH4. It was found that the cluster with single occupancy is more stable than that with the double occupancy.",

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N2 - Stability of hexakaidecahedral clusters was examined by optimizing geometry at the Hartree-Fock (HF) level followed by a single point energy calculation in the presence of Ne, N2, CH4 and C2H6. The single and double occupancy of the cage cavity were examined for N2 and CH4. It was found that the cluster with single occupancy is more stable than that with the double occupancy.

AB - Stability of hexakaidecahedral clusters was examined by optimizing geometry at the Hartree-Fock (HF) level followed by a single point energy calculation in the presence of Ne, N2, CH4 and C2H6. The single and double occupancy of the cage cavity were examined for N2 and CH4. It was found that the cluster with single occupancy is more stable than that with the double occupancy.

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Ab initio studies of (H₂O)₂₈ hexakaidecahedral cluster with Ne, N₂, CH₄, and C₂H₆ guest molecules in the cavity

Abstract

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