ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Can we use the H-H stretch of adsorbed dihydrogen to characterise materials?
Abstract: The use of the J 0-to-1 rotational transition of dihydrogen has been extensively used to characterise the state if hydrogen in and on materials. The disadvantage of studying the rotational transition is that it is very difficult to model. These difficulties could be reduced by studying the fundamental stretch vibration at 4161 cm-1, because the calculation is now a conventional ab initio lattice dynamics problem, which are tractable with CASTEP. It is proposed to study the metal organic framework materials Cu-BTC and Fe-BTC using both the H–H stretch at ~4100 cm-1 and the J 0-to-1 rotational line at 120 cm-1. Parahydrogen will be used to both simplify the spectra and increase the signal.
Principal Investigator: Professor Stewart Parker
DOI: 10.5286/ISIS.E.RB1810304
ISIS Experiment Number: RB1810304
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.90617454 | MAPS | 23 March 2021 | Download |
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:
Professor Stewart Parker; (2018): Can we use the H-H stretch of adsorbed dihydrogen to characterise materials?, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1810304
Data is released under the CC-BY-4.0 license.
