HD in C60: Theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence

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

Research output: Contribution to journalArticlepeer-review


We report rigorous quantum calculations of the inelastic neutron scattering (INS) spectra of HD@C60, over a range of temperatures from 0 to 240K and for two incident neutron wavelengths used in recent experimental investigations. The computations were performed using our newly developed methodology, which incorporates the coupled five-dimensional translation-rotation (T-R) eigenstates of the guest molecule as the initial and final states of the INS transitions, and yields highly detailed spectra. Depending on the incident neutron wavelength, the number of computed INS transitions varies from almost 500 to over 2000. The low-temperature INS spectra display the fingerprints of the coupling between the translational and rotational motions of the entrapped HD molecule, which is responsible for the characteristic splitting patterns of the T-R energy levels. INS transitions from the ground T-R state of HD to certain sublevels of excited T-R multiplets have zero intensity and are absent from the spectra. This surprising finding is explained by the new INS selection rule introduced here. The calculated spectra exhibit strong temperature dependence. As the temperature increases, numerous new peaks appear, arising from the transitions originating in excited T-R states which become populated. Our calculations show that the higher temperature features typically comprise two or more transitions close in energy and with similar intensities, interspersed with numerous other transitions whose intensities are negligible. This implies that accurately calculated energies and intensities of INS transitions which our methodology provides will be indispensable for reliable interpretation and assignment of the experimental spectra of HD@C60 and related systems at higher temperatures.

Original languageEnglish (US)
Article number20110630
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Issue number1998
StatePublished - Sep 13 2013


  • Calculations
  • Fullerenes
  • Hydrogen
  • Inelastic neutron scattering

ASJC Scopus subject areas

  • General Mathematics
  • General Engineering
  • General Physics and Astronomy


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