Infrared rotation and vibration—rotation bands of endohedral fullerene complexes. Absorption spectrum of Li+@ C60 in the range 1–1000 cm− 1
The infrared spectrum of the endohedral metallofullerene Li+@ C 60 is calculated.
Vibrational and rotational motion of the charged inclusion leads to the emission and
absorption of radiation. Our calculations assume this motion is governed by the
intramolecular “reflected Morse” potential of Dunlap, Ballester and Schmidt. The predicted
pure rotation band peaks near 40 cm− 1. The fundamental vibration—rotation band at 350
cm− 1 exhibits unusual band-head structure. Both bands are intense. The first overtone …
Vibrational and rotational motion of the charged inclusion leads to the emission and
absorption of radiation. Our calculations assume this motion is governed by the
intramolecular “reflected Morse” potential of Dunlap, Ballester and Schmidt. The predicted
pure rotation band peaks near 40 cm− 1. The fundamental vibration—rotation band at 350
cm− 1 exhibits unusual band-head structure. Both bands are intense. The first overtone …
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