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Quantum dynamics of coupled translational and rotational motions of H2 inside C60

Minzhong Xu; Francesco Sebastianelli; Brittney R. Gibbons; Zlatko Bačić; Ronald Lawler; Nicholas J. Turro

Title:
Quantum dynamics of coupled translational and rotational motions of H2 inside C60
Author(s):
Xu, Minzhong
Sebastianelli, Francesco
Gibbons, Brittney R.
Bačić, Zlatko
Lawler, Ronald
Turro, Nicholas J.
Date:
Type:
Articles
Department:
Chemistry
Volume:
128
Permanent URL:
Book/Journal Title:
Journal of Chemical Physics
Abstract:
We report rigorous quantum calculations of the translation-rotation (T-R) eigenstates of the H_2 molecule in C60. The resulting level structure can be explained in terms of a few dominant features. These include the coupling between the orbital and the rotational angular momenta of H_2 to give the total angular momentum λ, and the splitting of the sevenfold degeneracy of T-R levels with λ = 3 by the nonsphericity of C60, according to the rules of the icosahedral I_h group.
Subject(s):
Chemistry
Publisher DOI:
http://dx.doi.org/10.1063/1.2828556
Item views:
137
Metadata:
text | xml

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