| DOI | Resolve DOI: https://doi.org/10.1021/ja904140y |
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| Author | Search for: Wang, Jianwei; Search for: Lu, Hailong1; Search for: Ripmeester, John A.1 |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | raman spectra; clathrate; quantum-mechanical; molecular; molecules; vabrational modes; synthesizing |
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| Abstract | Statistically averaged Raman spectra of H2 in hydrogen clathrate are calculated by quantum-mechanical calculations and molecular dynamics simulations. The result shows that the H2 molecules in the large cages and singly occupied small cages are loosely encaged and the vibrational modes are softened and uncoupled, while those in the doubly occupied small cages are tightly confined, the vibrational modes are strongly coupled, and the frequencies are blue-shifted relative to the free gas. This finding provides important new insights on characterizing the cage occupancy and could inspire innovative experiments for synthesizing the clathrate as a hydrogen storage medium. |
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| Publication date | 2009 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 16140202 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | a1774100-3a15-401f-ba61-8d552cd0d0cd |
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| Record created | 2010-09-27 |
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| Record modified | 2020-04-16 |
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