H2O inside the fullerene C60: Inelastic neutron scattering spectrum from rigorous quantum calculations

Minzhong Xu, Peter M. Felker, Zlatko Bačić

Research output: Contribution to journalArticlepeer-review

Abstract

We present a methodology that, for the first time, allows rigorous quantum calculation of the inelastic neutron scattering (INS) spectra of a triatomic molecule in a nanoscale cavity, in this case, H2O inside the fullerene C60. Both moieties are taken to be rigid. Our treatment incorporates the quantum six-dimensional translation-rotation (TR) wave functions of the encapsulated H2O, which serve as the spatial parts of the initial and final states of the INS transitions. As a result, the simulated INS spectra reflect the coupled TR dynamics of the nanoconfined guest molecule. They also exhibit the features arising from symmetry breaking observed for solid H2O@C60 at low temperatures. Utilizing this methodology, we compute the INS spectra of H2O@C60 for two incident neutron wavelengths and compare them with the corresponding experimental spectra. Good overall agreement is found, and the calculated spectra provide valuable additional insights.

Original languageEnglish (US)
Article number124101
JournalJournal of Chemical Physics
Volume156
Issue number12
DOIs
StatePublished - Mar 28 2022

ASJC Scopus subject areas

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

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