Optical properties of singly charged conjugated oligomers: a coupled-cluster equation of motion study.
We have implemented a coupled-cluster equation of motion approach combined with the intermediate neglect of differential overlap parametrization and applied it to study the excited states and optical absorptions in positively and negatively charged conjugated oligomers. The method is found to be both reliable and efficient. The theoretical results are in very good agreement with experiments and confirm that there appear two subgap absorption peaks upon polaron formation. Interestingly, the relative intensities of the polaron-induced subgap absorptions can be related to the extent of the lattice geometry relaxations.
Ye
A
A
Centre de Recherche en Electronique et Photonique Moléculaires, Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons.
Shuai
Z
Z
Kwon
O
O
Brédas
J L
JL
Beljonne
D
D