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Fully quantal calculation of H2 translation-rotation states in the (p-H2)2@51264 clathrate hydrate inclusion compound.
- Source :
-
Journal of Chemical Physics . 11/14/2014, Vol. 141 Issue 18, p1-9. 9p. 5 Charts, 3 Graphs. - Publication Year :
- 2014
-
Abstract
- The quantal translation-rotation (TR) states of the (p-H2)2@51264 clathrate hydrate inclusion compound have been computed. The ten-dimensional problem (in the rigid-cage and rigid-H2 approximation) is solved by first approximating the H2 moieties as spherically symmetric and solving for their 6D translational eigenstates. These are then combined with H2 free rotational states in a product basis that is used to diagonalize the full TR hamiltonian. The computed low-energy eigenstates have translational components that are essentially identical to the 6D translational eigenstates and rotational components that are 99.9% composed of rotationally unexcited H2 moieties. In other words, TR coupling is minimal for the low-energy states of the species. The low-energy level structure is found to be substantially more congested than that of the more tightly packed (p-H2)4@51264 clathrate species. The level structure is also shown to be understandable in terms of a model of (H2)2 as a semirigid diatomic species consisting of two spherically symmetric H2 pseudo-atoms. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 141
- Issue :
- 18
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 99538460
- Full Text :
- https://doi.org/10.1063/1.4901057