Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60
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 transla...
| Main Authors: | , , , , |
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| Format: | Article |
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Royal Society of Chemistry
2016
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| Online Access: | https://eprints.nottingham.ac.uk/37720/ |
| _version_ | 1848795519194759168 |
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| author | Mamone, Salvatore Jiménez-Ruiz, Mónica Johnson, Mark R. Rols, Stéphane Horsewill, Anthony J. |
| author_facet | Mamone, Salvatore Jiménez-Ruiz, Mónica Johnson, Mark R. Rols, Stéphane Horsewill, Anthony J. |
| author_sort | Mamone, Salvatore |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:33:22Z |
| format | Article |
| id | nottingham-37720 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:33:22Z |
| publishDate | 2016 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-377202020-05-04T18:21:14Z https://eprints.nottingham.ac.uk/37720/ 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. 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. Royal Society of Chemistry 2016-11-14 Article PeerReviewed Mamone, Salvatore, Jiménez-Ruiz, Mónica, Johnson, Mark R., Rols, Stéphane and Horsewill, Anthony 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, 42 (18). pp. 26369-29380. ISSN 1463-9084 http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp06059e#!divAbstract doi:10.1039/C6CP06059E doi:10.1039/C6CP06059E |
| spellingShingle | Mamone, Salvatore Jiménez-Ruiz, Mónica Johnson, Mark R. Rols, Stéphane Horsewill, Anthony J. Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60 |
| title | Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60 |
| title_full | Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60 |
| title_fullStr | Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60 |
| title_full_unstemmed | Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60 |
| title_short | Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60 |
| title_sort | experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: h2@c60 |
| url | https://eprints.nottingham.ac.uk/37720/ https://eprints.nottingham.ac.uk/37720/ https://eprints.nottingham.ac.uk/37720/ |