ISIS Neutron and Muon Source Data Journal

H_2 mean kinetic energy in sII clathrate hydrates as a function of cage occupation and temperature

Abstract: The dynamic behaviour of more than one molecule caged inside a regular structure is a challenging topic in chemical physics, even from the point of view of quantum simulations. For this reason, we aim to study the mean kinetic energy of the H_2 centres-of-mass, _{CM}, in hydrogen clathrate hydrate samples as a function of the H_2 occupation of the large cages present in this structure (varying from N=0 to 4), and at different values of the temperature (in the range 4 K_{CM} is derived from the Doppler broadening of the H_2 rotational lines observed at high values of Q (>5 A^{-1}). In this regime, the Young and Koppel model applies allowing a complete data interpretation and an accurate extraction of the _{CM}. Contributions coming from single H_2 trapped in the small cages will be estimated and removed, while the important issue of the ortho-parahydrogen ratio will be carefully dealt with.

Principal Investigator: Dr Daniele Colognesi
Experimenter: Miss Sara Saad
Experimenter: Dr Umbertoluca Ranieri
Local Contact: Dr Duc Le
Experimenter: Dr Leonardo del Rosso
Experimenter: Dr Milva Celli
Experimenter: Mrs Livia Eleonora Bove

DOI: 10.5286/ISIS.E.RB2510089

ISIS Experiment Number: RB2510089

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Daniele Colognesi et al; (2025): H_2 mean kinetic energy in sII clathrate hydrates as a function of cage occupation and temperature, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510089

Data is released under the CC-BY-4.0 license.