Anharmonic Vibrations and Non-Adiabatic Effects in LiH and LiD: A Case study Using Neutron Compton Scattering

DOI

In solid systems, distortions of the longitudinal nuclear-momentum distributions manifest themselves as departures from the Gaussian Approximation. These can be due to either the non-isotropic and/or non-harmonic nature of nuclear-momentum distributions, and these two effects are not easy to disentangle. As the harmonic Born Oppenheimer approximation (BOA) seems to account very well for crystal vibrations in LiH/ LiD at room temperature, a hypothesis can be put forward that ca. 2-3% of observed deviations compared to first-principles predictions should be mainly caused by collisionally induced non-BOA effects and associated anharmonicities. To test this hypothesis, LiH/LiD powders will be measured at temperatures T=10-500 K. Monte-Carlo fitting of these data will be used for a detailed comparison with predictions of harmonic and anharmonic ab initio calculations.

Identifier
DOI https://doi.org/10.5286/ISIS.E.67766636
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/67766636
Provenance
Creator Dr Matthew Krzystyniak; Dr Selena Richards; Professor Felix Fernandez-Alonso
Publisher ISIS Neutron and Muon Source
Publication Year 2018
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences; Physics
Temporal Coverage Begin 2015-12-07T09:00:00Z
Temporal Coverage End 2015-12-16T09:00:00Z