Fully quantal calculation of H{sub 2} translation-rotation states in the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound
Abstract
The quantal translation-rotation (TR) states of the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound have been computed. The ten-dimensional problem (in the rigid-cage and rigid-H{sub 2} approximation) is solved by first approximating the H{sub 2} moieties as spherically symmetric and solving for their 6D translational eigenstates. These are then combined with H{sub 2} 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 H{sub 2} 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-H{sub 2}){sub 4}@5{sup 12}6{sup 4} clathrate species. The level structure is also shown to be understandable in terms of a model of (H{sub 2}){sub 2} as a semirigid diatomic species consisting of two spherically symmetric H{sub 2} pseudo-atoms.
- Authors:
- Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569 (United States)
- Publication Date:
- OSTI Identifier:
- 22415351
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 141; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CLATHRATES; COUPLING; EIGENSTATES; HAMILTONIANS; HYDRATES; HYDROGEN; ROTATION; ROTATIONAL STATES
Citation Formats
Felker, Peter M., E-mail: felker@chem.ucla.edu. Fully quantal calculation of H{sub 2} translation-rotation states in the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound. United States: N. p., 2014.
Web. doi:10.1063/1.4901057.
Felker, Peter M., E-mail: felker@chem.ucla.edu. Fully quantal calculation of H{sub 2} translation-rotation states in the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound. United States. https://doi.org/10.1063/1.4901057
Felker, Peter M., E-mail: felker@chem.ucla.edu. 2014.
"Fully quantal calculation of H{sub 2} translation-rotation states in the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound". United States. https://doi.org/10.1063/1.4901057.
@article{osti_22415351,
title = {Fully quantal calculation of H{sub 2} translation-rotation states in the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound},
author = {Felker, Peter M., E-mail: felker@chem.ucla.edu},
abstractNote = {The quantal translation-rotation (TR) states of the (p-H{sub 2}){sub 2}@5{sup 12}6{sup 4} clathrate hydrate inclusion compound have been computed. The ten-dimensional problem (in the rigid-cage and rigid-H{sub 2} approximation) is solved by first approximating the H{sub 2} moieties as spherically symmetric and solving for their 6D translational eigenstates. These are then combined with H{sub 2} 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 H{sub 2} 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-H{sub 2}){sub 4}@5{sup 12}6{sup 4} clathrate species. The level structure is also shown to be understandable in terms of a model of (H{sub 2}){sub 2} as a semirigid diatomic species consisting of two spherically symmetric H{sub 2} pseudo-atoms.},
doi = {10.1063/1.4901057},
url = {https://www.osti.gov/biblio/22415351},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 141,
place = {United States},
year = {Fri Nov 14 00:00:00 EST 2014},
month = {Fri Nov 14 00:00:00 EST 2014}
}