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Vibrations of Methane in Structure I Clathrate Hydrate—an ab initio Density Functional Molecular Dynamics Study

✍ Scribed by John S Tse


Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
278 KB
Volume
2
Category
Article
ISSN
1472-7862

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Ab initio molecular orbital and density
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The structure and energetics of the C H и I complex have been studied 6 6 2 1 1.55 eV difference between the vertical and adiabatic excitation energies of 4 AЈ and the dramatic geometry change in the CT state.