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Trapping sites of hydrogen atoms in solid HD and D2: An electron spin echo study
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Rotational tunneling of ammonia in (NH3)K3C60

J. Chem. Phys. 111, 10969 (1999); doi:10.1063/1.480460

Issue Date: 22 December 1999

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Serena Margadonna, Kosmas Prassides, and Craig M. Brown
Fullerene Science Centre, School of Chemistry, Physics and Environmental Science, University of Sussex, Brighton BN1 9QJ, United Kingdom

Hideo Shimoda and Yoshihiro Iwasa
Japan Advanced Institute of Science and Technology, Tatsunokuchi, Ishikawa 923-1292, Japan

Hélène Casalta
Institut Laue Langevin, B.P. 156, F-38042 Grenoble, France
The rotational dynamics of NH3 in the ammoniated fulleride (NH3)K3C60 are studied by the inelastic neutron scattering technique. Well-defined excitations appear in the low-energy spectra at 1.5 K as a broad band centered at ~350 µeV with shoulders at ~240 and 590 µeV. The temperature dependence of their intensities, energies, and widths is consistent with their assignment to rotational tunneling transitions of the NH3 molecule. The estimated barrier of the threefold hindrance potential to rotation of the H atoms about the K–N axis is ~5.7 meV. The existence of minority hindering sites with both larger (~8 meV) and smaller (~2 meV) torsional barriers shows that orientational disorder effects survive in (NH3)K3C60 even at low temperatures. ©1999 American Institute of Physics.
History: Received 8 September 1999; accepted 1 October 1999
Permalink: http://link.aip.org/link/?JCPSA6/111/10969/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Sx
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Diffusion and dynamics of clusters
  • 36.40.Mr
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules and molecular ions Rotation, vibration, and vibration–rotation constants
  • 33.20.Sn
    Molecular properties and interactions with photons Molecular spectra Rotational analysis
  • 33.15.Hp
    Molecular properties and interactions with photons Properties of molecules and molecular ions Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
  • 33.70.Jg
    Molecular properties and interactions with photons Intensities and shapes of molecular spectral lines and bands Line and band widths, shapes, and shifts
  • 33.70.Fd
    Molecular properties and interactions with photons Intensities and shapes of molecular spectral lines and bands Absolute and relative line and band intensities
  • 33.20.Tp
    Molecular properties and interactions with photons Molecular spectra Vibrational analysis
  • YEAR: 1999

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (14)
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