Perspective: Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking

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In this perspective, I review the current status of the theoretical investigations of the quantum translation-rotation (TR) dynamics and spectroscopy of light molecules encapsulated inside fullerenes, mostly C60 and C70. The methodologies developed in the past decade allow accurate quantum calculations of the TR eigenstates of one and two nanoconfined molecules and have led to deep insights into the nature of the underlying dynamics. Combining these bound-state methodologies with the formalism of inelastic neutron scattering (INS) has resulted in the novel and powerful approach for the quantum calculation of the INS spectra of a diatomic molecule in a nanocavity with an arbitrary geometry. These simulations have not only become indispensable for the interpretation and assignment of the experimental spectra but are also behind the surprising discovery of the INS selection rule for diatomics in near-spherical nanocavities. Promising directions for future research are discussed.

Original languageEnglish (US)
Article number100901
JournalJournal of Chemical Physics
Issue number10
StatePublished - Sep 14 2018


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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