Infrared rotation and vibration—rotation bands of endohedral fullerene complexes. Absorption spectrum of Li + @C 60 in the range 1–1000 cm −1

Abstract

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 band at 700 cm −1 is also studied. Rotational structure is well resolved in all three bands; at room temperature, hot bands contribute significantly.