DOI: 10.1063/1.4896623. The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation

The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation

10.1063/1.4896623

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report inelastic neutron scattering (INS) measurements on molecular hydrogen deuteride (HD) trapped in binary cubic (sII) and hexagonal (sH) clathrate hydrates, performed at low temperature using two different neutron spectrometers in order to probe both energy and momentum transfer. The INS spectra of binary clathrate samples exhibit a rich structure containing sharp bands arising from both the rotational transitions and the rattling modes of the guest molecule. For the clathrates with sII structure, there is a very good agreement with the rigorous fully quantum simulations which account for the subtle effects of the anisotropy, angular and radial, of the host cage on the HD microscopic dynamics. The sH clathrate sample presents a much greater challenge, due to the uncertainties regarding the crystal structure, which is known only for similar crystals with different promoter, but nor for HD (or H2) plus methyl tert-butyl ether (MTBE-d12).

Bibliography

Colognesi, D., Powers, A., Celli, M., Xu, M., BaÄiÄ, Z., & Ulivi, L. (2014). The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation. The Journal of Chemical Physics, 141(13).

Authors 6

Daniele Colognesi (first)
Anna Powers (additional)
Milva Celli (additional)
Minzhong Xu (additional)
Zlatko Bačić (additional)
Lorenzo Ulivi (additional)

References 34 Referenced 17

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Dates

Type	When
Created	10 years, 11 months ago (Oct. 1, 2014, 8:30 p.m.)
Deposited	2 years, 2 months ago (July 3, 2023, 9:05 p.m.)
Indexed	1 month ago (July 30, 2025, 7:04 a.m.)
Issued	10 years, 11 months ago (Oct. 1, 2014)
Published	10 years, 11 months ago (Oct. 1, 2014)
Published Online	10 years, 11 months ago (Oct. 1, 2014)
Published Print	10 years, 10 months ago (Oct. 7, 2014)

Funders 1

NSF 10.13039/100000001 National Science Foundation
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards1
1. CHE-1112292

BibTeX

@article{Colognesi_2014, title={The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation}, volume={141}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4896623}, DOI={10.1063/1.4896623}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Colognesi, Daniele and Powers, Anna and Celli, Milva and Xu, Minzhong and Bačić, Zlatko and Ulivi, Lorenzo}, year={2014}, month=oct }

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