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 and Jiménez-Ruiz, Mónica and Johnson, Mark R. and 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

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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.

Item Type: Article
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Physics and Astronomy
Identification Number: https://doi.org/10.1039/C6CP06059E
Depositing User: Blay, James
Date Deposited: 20 Oct 2016 07:51
Last Modified: 02 Nov 2016 14:07
URI: http://eprints.nottingham.ac.uk/id/eprint/37720

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