Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H{sub 2}O@C{sub 60}
- Department of Chemistry, New York University, New York, New York 10003 (United States)
We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H{sub 2}O@C{sub 60}. They provide a comprehensive description of the dynamical behavior of H{sub 2}O inside the fullerene having icosahedral (I{sub h}) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H{sub 2}O@C{sub 60}, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H{sub 2}O 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 H{sub 2}O@C{sub 60} that have not been assigned previously.
- OSTI ID:
- 22657797
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 20; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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