화학공학소재연구정보센터
Chemical Physics Letters, Vol.391, No.1-3, 64-68, 2004
Group theoretical analysis of vibrational modes and rovibronic levels of extended aromatic C48N12 azafullerene
We have presented a group theoretical analysis of the vibrational normal modes and rovibronic levels of a novel extended aromatic C48N12 azafullerene. We have also predicted the properties of the (3)A(u), E-3(g), and E-3(u). excited states Of C48N12 that lie 1.9 eV above the (1)A(g) ground state, and that the E-3(g) and E-3(u) states would undergo Jahn-Teller distortion into chiral structures with no symmetry and an achiral structure with C-i symmetry. The correlation of the rovibronic and rotational levels and their relation to the parent I-h symmetry are presented through induced and subduced representations. (C) 2004 Published by Elsevier B.V.