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; Jim�nez-Ruiz, M�nica; Johnson, Mark R.; Rols, St�phane; Horsewill, Anthony J.

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.

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

• Journal Article Type: Article
• Acceptance Date: Oct 6, 2016
• Online Publication Date: Oct 6, 2016
• Publication Date: Nov 14, 2016
• Deposit Date: Oct 20, 2016
• Publicly Available Date: Oct 20, 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
• DOI: https://doi.org/10.1039/c6cp06059e
• Public URL: https://nottingham-repository.worktribe.com/output/828737
• Publisher URL: http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp06059e#!divAbstract
• 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
• Contract Date: Oct 20, 2016