Toshiaki Iitaka and Toshikazu Ebisuzaki 2004 J. Phys.: Condens. Matter 16 S1171 doi:10.1088/0953-8984/16/14/027
Filled ice structure of gas hydrates—a density functional study
Toshiaki Iitaka1 and Toshikazu Ebisuzaki1
Show affiliationsThe structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first-principles electronic structure calculations. A detailed analysis of the atomic positions suggests that ionization of hydrogen-bonded water molecules occurs around 40 GPa and centring or symmetrization of hydrogen bonds occurs around 70 GPa. These pressures are much lower compared with ionization around 55 GPa and centring around 100 GPa in pure ice. The transition may be observed with low-temperature IR/Raman spectroscopy of OH stretching modes or neutron diffraction.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
62.50.-p High-pressure effects in solids and liquids
78.30.Jw Organic compounds, polymers
- Subjects
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Soft matter, liquids and polymers
- Dates
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Issue 14 (14 April 2004)
Received 21 January 2004
Published 26 March 2004
A Retraction for this article has been published in 2008 J. Phys.: Condens. Matter 20 239801
A Retraction for this article has been published in 2008 J. Phys.: Condens. Matter 20 239801
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Filled ice structure of gas hydrates—a density functional study
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