Infrared spectroscopy of endohedral HD and D2 in C60

We report on the dynamics of two hydrogen isotopomers, D(2) and HD, trapped in the molecular cages of a fullerene C(60) molecule. We measured the infrared spectra and analyzed them using a spherical potential for a vibrating rotor. The potential, vibration-rotation Hamiltonian, and dipole moment par...

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Bibliographic Details
Published in:The Journal of chemical physics 2011-09, Vol.135 (11), p.114511-114511
Main Authors: Ge, Min, Nagel, U, Hüvonen, D, Rõõm, T, Mamone, S, Levitt, M H, Carravetta, M, Murata, Y, Komatsu, K, Lei, Xuegong, Turro, N J
Format: Article
Language:English
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Summary:We report on the dynamics of two hydrogen isotopomers, D(2) and HD, trapped in the molecular cages of a fullerene C(60) molecule. We measured the infrared spectra and analyzed them using a spherical potential for a vibrating rotor. The potential, vibration-rotation Hamiltonian, and dipole moment parameters are compared with previously studied H(2)@C(60) parameters [M. Ge, U. Nagel, D. Hüvonen, T. Rõõm, S. Mamone, M. H. Levitt, M. Carravetta, Y. Murata, K. Komatsu, J. Y.-C. Chen, and N. J. Turro, J. Chem. Phys. 134, 054507 (2011)]. The isotropic part of the potential is similar for all three isotopomers. In HD@C(60), we observe mixing of the rotational states and an interference effect of the dipole moment terms due to the displacement of the HD rotation center from the fullerene cage center.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3637948