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Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60.
- Source :
- Journal of Chemical Physics; 2016, Vol. 144 Issue 20, p1-4, 4p, 3 Charts
- Publication Year :
- 2016
-
Abstract
- We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H<subscript>2</subscript>O@C<subscript>60</subscript>. They provide a comprehensive description of the dynamical behavior of H<subscript>2</subscript>O inside the fullerene having icosahedral (Ih) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H<subscript>2</subscript>O@C<subscript>60</subscript>, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H<subscript>2</subscript>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<subscript>2</subscript>O@C<subscript>60</subscript> that have not been assigned previously. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 144
- Issue :
- 20
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 115875803
- Full Text :
- https://doi.org/10.1063/1.4953180