Infrared spectroscopy of endohedral HD and D 2 in C 60

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 param...

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Published in:The Journal of chemical physics 2011-09, Vol.135 (11), p.114511-114511-10
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.
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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 ) 10.1063/1.3535598 ] . 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