Inelastic neutron scattering spectrum of H2@C60 and its temperature dependence decoded using rigorous quantum calculations and a new selection rule

Minzhong Xu, Shufeng Ye, Anna Powers, Ronald Lawler, Nicholas J. Turro, Zlatko Bačić

Research output: Contribution to journalArticle

Abstract

In the supramolecular complex H2@C60, the lightest of molecules, H2, is encapsulated inside the most highly symmetric molecule C60. The elegance and apparent simplicity of H 2@C60 conceal highly intricate quantum dynamics of the coupled translational and rotational motions of the guest molecule in a nearly spherical nanoscale cavity, which embodies some of the most fundamental concepts of quantum mechanics. Here we present the first rigorous and highly accurate quantum calculations of the inelastic neutron scattering (INS) spectra of this prototypical endohedral fullerene complex and their temperature dependence. The calculations enable complete assignment of the recently reported experimental INS spectra of H2@C60 measured at several temperatures. We also derive a new and unexpected selection rule for the INS spectroscopy of H2 in a near-spherical confinement, which explains why the INS transitions between certain translation-rotation eigenstates of H2 in C60 have zero intensity and do not appear in the spectra.

Original languageEnglish (US)
Article number064309
JournalJournal of Chemical Physics
Volume139
Issue number6
DOIs
StatePublished - Aug 14 2013

ASJC Scopus subject areas

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

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