Translational, rotational and vibrational energy partitioning in the sequential loss of carbon dimers from fullerenes.
The sequential thermal dissociation of up to five carbon dimers from neutral, singly and doubly charged C(60) molecules is theoretically investigated in the framework of phase space theory. Using a semiclassical treatment of vibrations and rotations, we quantify the amount of kinetic energies released in the form of translation, rotation, and vibration under realistic experimental conditions. Our results reveal that translational and vibrational energies of the dimers are nearly equilibrated after a few emissions, whereas the rotational contribution lies far below equipartition. An approximate treatment in which dimers are rotationally and vibrationally frozen essentially leads to the same conclusions.
Calvo
F
F
LASIM, Université de Lyon and CNRS UMR 5579, Bât. A. Kastler, 43 Bd du 11 novembre 1918, F69622 Villeurbanne Cedex, France. fcalvo@lasim.univ-lyon1.fr
Díaz-Tendero
S
S
Lebeault
M-A
MA
D002244:Carbon / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods; D003198:Computer Simulation; D019281:Dimerization; D037741:Fullerenes / Q000737:chemistry*; D006838:Hydrocarbons / Q000737:chemistry; D007700:Kinetics; D015233:Models, Statistical; D009010:Monte Carlo Method; D013696:Temperature
D037741:Fullerenes; D006838:Hydrocarbons; D002244:Carbon