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The Endofullerene HF@C 60 : Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule and Symmetry Breaking

Xu, Minzhong; Felker, Peter M.; Mamone, Salvatore; Horsewill, Anthony J.; Rols, St�phane; Whitby, Richard J.; Ba?i?, Zlatko

The Endofullerene HF@C 60 : Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule and Symmetry Breaking Thumbnail


Authors

Minzhong Xu

Peter M. Felker

Salvatore Mamone

Anthony J. Horsewill

St�phane Rols

Richard J. Whitby

Zlatko Ba?i?



Abstract

Accurate quantum simulations of the low-temperature inelastic neutron scattering (INS) spectra of HF@C60 are reported for two incident neutron wavelengths. They are distinguished by the rigorous inclusion of symmetry-breaking effects in the treatment and having the spectra computed with HF as the guest, rather than H2 or HD, as in the past work. The results demonstrate that the precedent-setting INS selection rule, originally derived for H2 and HD in near-spherical nanocavities, applies also to HF@C60, despite the large mass asymmetry of HF and the strongly mixed character of its translation–rotation eigenstates. This lends crucial support to the theoretical prediction made earlier that the INS selection rule is valid for any diatomic molecule in near-spherical nanoconfinement. The selection rule remains valid in the presence of symmetry breaking but is modified slightly in an interesting way. Comparison is made with the recently published experimental INS spectrum of HF@C60. The agreement is very good, apart from one peak for which our calculations suggest a reassignment. This reassignment is consistent with the measured INS spectrum presented in this work, which covers an extended energy range.

Citation

Xu, M., Felker, P. M., Mamone, S., Horsewill, A. J., Rols, S., Whitby, R. J., & Ba?i?, Z. (2019). The Endofullerene HF@C 60 : Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule and Symmetry Breaking. Journal of Physical Chemistry Letters, 10(18), 5365-5371. https://doi.org/10.1021/acs.jpclett.9b02005

Journal Article Type Article
Acceptance Date Aug 27, 2019
Online Publication Date Aug 27, 2019
Publication Date Sep 19, 2019
Deposit Date Oct 10, 2019
Publicly Available Date Mar 29, 2024
Journal The Journal of Physical Chemistry Letters
Electronic ISSN 1948-7185
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 10
Issue 18
Pages 5365-5371
DOI https://doi.org/10.1021/acs.jpclett.9b02005
Keywords General Materials Science
Public URL https://nottingham-repository.worktribe.com/output/2798778
Publisher URL https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02005

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