Quantum Dynamics of H2 Trapped within Organic Clathrate Cages

Timothy A. Strobel; Anibal J. Ramirez-Cuesta; Luke L. Daemen; Venkata S. Bhadram; Timothy A. Jenkins; Craig M. Brown; Yongqiang Cheng

doi:10.1103/PhysRevLett.120.120402

Quantum Dynamics of H2 Trapped within Organic Clathrate Cages

Timothy A. Strobel, Anibal J. Ramirez-Cuesta, Luke L. Daemen, Venkata S. Bhadram, Timothy A. Jenkins, Craig M. Brown, Yongqiang Cheng

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Abstract

The rotational and translational dynamics of molecular hydrogen trapped within β-hydroquinone clathrate (H2-HQ) - a practical example of a quantum particle trapped within an anisotropic confining potential - were investigated using inelastic neutron scattering and Raman spectroscopy. High-resolution vibrational spectra, including those collected from the VISION spectrometer at Oak Ridge National Laboratory, indicate relatively strong attractive interaction between guest and host with a strikingly large splitting of rotational energy levels compared with similar guest-host systems. Unlike related molecular systems in which confined H2 exhibits nearly free rotation, the behavior of H2-HQ is explained using a two-dimensional (2D) hindered rotor model with barrier height more than 2 times the rotational constant (-16.2 meV).

Original language	English
Article number	120402
Journal	Physical Review Letters
Volume	120
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevLett.120.120402
State	Published - Mar 23 2018

Funding

We thank J. Leao, M. Loguillo, and M. Rucker for their help with experiments. This work was supported as part of the Energy Frontier Research in Extreme Environments (EFree) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science under Award No. DE-SC0001057. This research benefited from use of the VISION beam line (IPTS-16698) at ONRL’s Spallation Neutron Source, which is supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy, under Contract No. DE-AC0500OR22725 with UT Battelle, LLC. We gratefully acknowledge the Science and Technology Facilities Council (STFC) for access to neutron beam time at ISIS, and also for the provision of sample preparation, TOSCA facilities.

Funders	Funder number
Office of Basic Energy Sciences
Scientific User Facilities Division
U.S. Department of Energy
Office of Science	IPTS-16698

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title = "Quantum Dynamics of H2 Trapped within Organic Clathrate Cages",

abstract = "The rotational and translational dynamics of molecular hydrogen trapped within β-hydroquinone clathrate (H2-HQ) - a practical example of a quantum particle trapped within an anisotropic confining potential - were investigated using inelastic neutron scattering and Raman spectroscopy. High-resolution vibrational spectra, including those collected from the VISION spectrometer at Oak Ridge National Laboratory, indicate relatively strong attractive interaction between guest and host with a strikingly large splitting of rotational energy levels compared with similar guest-host systems. Unlike related molecular systems in which confined H2 exhibits nearly free rotation, the behavior of H2-HQ is explained using a two-dimensional (2D) hindered rotor model with barrier height more than 2 times the rotational constant (-16.2 meV).",

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Quantum Dynamics of H2 Trapped within Organic Clathrate Cages

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