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Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60

Mamone, Salvatore; Jiménez-Ruiz, Mónica; Johnson, Mark R.; Rols, Stéphane; Horsewill, Anthony J.

Authors

Salvatore Mamone

Mónica Jiménez-Ruiz

Mark R. Johnson

Stéphane Rols

Anthony J. Horsewill



Abstract

In this paper we report a methodology for calculating the inelastic neutron scattering spectrum of homonuclear diatomic molecules confined within nano-cavities of spherical symmetry. The method is based on the expansion of the confining potential into multipoles of the coupled rotational and translational angular variables. The Hamiltonian and the INS transition probabilities are evaluated analytically. The method affords a fast and computationally inexpensive way to simulate the inelastic neutron scattering spectrum of molecular hydrogen confined in fullerene cages. The potential energy surface is effectively parametrized in terms of few physical parameters comprising an harmonic term, anharmonic corrections and translation–rotation couplings. The parameters are refined by matching the simulations against the experiments and the excitation modes are identified for transfer energies up to 215 meV.

Journal Article Type Article
Publication Date Nov 14, 2016
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 18
Issue 42
Pages 29369-29380
APA6 Citation Mamone, S., Jiménez-Ruiz, M., Johnson, M. R., Rols, S., & Horsewill, A. J. (2016). Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60. Physical Chemistry Chemical Physics, 18(42), 29369-29380. https://doi.org/10.1039/c6cp06059e
DOI https://doi.org/10.1039/c6cp06059e
Publisher URL http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp06059e#!divAbstract
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0
Additional Information : This document is Similarity Check deposited; : Stéphane Rols (ResearcherID); : The PCCP Owner Societies have an exclusive publication licence for this journal; OPEN ACCESS: This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0); : Single-blind; : Received 1 September 2016; Accepted 6 October 2016; Accepted Manuscript published 6 October 2016; Advance Article published 13 October 2016; Version of Record published 26 October 2016

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0





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