Electronic state of small and large cavities for methane hydrate
Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1071-1075, 2002
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 11 vom: 01. Aug., Seite 1071-5 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1071-1075, 2002 It is well known that methane hydrate is aggregates of small and large hydrogen bonded water cavities (composed of 12 pentagonal faces of 20 water molecules, and 12 pentagonal and two hexagonal faces of 24 water molecules, respectively) where one methane molecule is encaged. We calculated the methane molecule in vacuum, the small and large cavities by ab initio MO method to clarify the electronic state. The proton of methane in the cavities is shown to form the weak hydrogen bond (O...H[bond]C) between methane and four water molecules, and the H-bond lengths and energies in the small and large cavities were estimated as (0.293 nm, 6.8 kJ/mol) and (0.309 nm, 5.2 kJ/mol), respectively. The calculated values of symmetric C[bond]H stretching frequencies and (13)C-NMR chemical shieldings of the methane in the two cluster cavities show good agreement with the experimental ones observed by Sum et al. and Ripmeester and coworker, respectively |
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| Beschreibung: | Date Completed 13.12.2002 Date Revised 03.11.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |