Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60

Peter M. Felker, Zlatko Bačić

Research output: Contribution to journalArticle

Abstract

We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H2O@C60. They provide a comprehensive description of the dynamical behavior of H2O inside the fullerene having icosahedral (Ih) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H2O@C60, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H2O gives rise to the total angular momentum λ, which additionally labels each TR level. The calculated TR levels allow tentative assignments of a number of transitions in the recent experimental INS spectra of H2O@C60 that have not been assigned previously.

Original languageEnglish (US)
Article number201101
JournalJournal of Chemical Physics
Volume144
Issue number20
DOIs
StatePublished - May 28 2016

ASJC Scopus subject areas

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

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