Conformations and Electronic Structure of Fullerene C24and C26Molecules

摘要

The quantum mechanical investigations of fullerene C24, C26, C28molecule conformers are performed in the framework of the point set group theory and semiempirical PM3 configuration interaction and the MNDO, AMI methods. The main criterion of stability of calculated fiillerene molecules we state the lowest total energy of various isomers and conformers that appears due to the Jahn-Teller distortion. The most stable occurs C24(D6symmetry) conformation with term1A1and open shell C26(D3h) conformation with term5A1.