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Fully quantal calculation of H2 translation-rotation states in the (p-H2)[email protected](12)6(4) clathrate hydrate inclusion compound.

Authors
  • Felker, Peter M1
  • 1 Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics
Publication Date
Nov 14, 2014
Volume
141
Issue
18
Pages
184305–184305
Identifiers
DOI: 10.1063/1.4901057
PMID: 25399145
Source
Medline
License
Unknown

Abstract

The quantal translation-rotation (TR) states of the (p-H2)[email protected](12)6(4) 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)[email protected](12)6(4) 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.

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