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.
Mark R. Johnson
Anthony J. Horsewill
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|
|Publisher||Royal Society of Chemistry|
|Peer Reviewed||Peer Reviewed|
|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|
|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|
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0
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