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Article Dans Une Revue Molecular Simulation Année : 2008

Density Functional Study of Sulfur Hexafluoride (SF6) and its Hydrogen Derivatives

Résumé

Density functional study has been performed for group of compounds derived from sulfur hexafluoride (SF6) by consecutively substituting fluorine with hydrogen. SF6 is widely used as the insulating gas in the electrical industry and is recognized as one of the greenhouse gases with extraordinary global warming potential. The aim of the present study is to look for potential industrial alternatives to SF6 as well as to examine mechanisms that can contribute to its faster atmospheric decay. The ground state geometries, binding energies, vibrational spectra, charge distributions, dipole moments, as well as thermodynamic properties for the series of the SF6-nHn (n=0…6) molecules have been obtained and discussed. For comparison, computational results for the SCl6 molecule have also been included in the present study.

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Dates et versions

hal-00515048 , version 1 (04-09-2010)

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Jacek Piechota, Marta Kinga Bruska. Density Functional Study of Sulfur Hexafluoride (SF6) and its Hydrogen Derivatives. Molecular Simulation, 2008, 34 (10-15), pp.1041-1050. ⟨10.1080/08927020802258708⟩. ⟨hal-00515048⟩

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