Communication: The H2@C60 inelastic neutron scattering selection rule: Expanded and explained

Recently [M. Xu et al., J. Chem. Phys. 139, 064309 (2013)], an unexpected selection rule was discovered for the title system, contradicting the previously held belief that inelastic neutron scattering (INS) is not subject to any selection rules. Moreover, the newly predicted forbidden transitions, w...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 143; no. 10; p. 101104
Main Author Poirier, Bill
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 14.09.2015
Subjects
Buckminsterfullerene
Eigenvectors
Forbidden transitions
Fullerenes
Group theory
Inelastic scattering
Neutron scattering
Neutrons
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Summary:Recently [M. Xu et al., J. Chem. Phys. 139, 064309 (2013)], an unexpected selection rule was discovered for the title system, contradicting the previously held belief that inelastic neutron scattering (INS) is not subject to any selection rules. Moreover, the newly predicted forbidden transitions, which emerge only in the context of coupled H2 translation-rotation (TR) dynamics, have been confirmed experimentally. However, a simple physical understanding, e.g., based on group theory, has been heretofore lacking. This is provided in the present paper, in which we (1) derive the correct symmetry group for the H2@C60 TR Hamiltonian and eigenstates; (2) complete the INS selection rule, and show that the set of forbidden transitions is actually much larger than previously believed; and (3) evaluate previous theoretical and experimental results, in light of the new findings.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.4930922