Correlated theory of linear optical absorption of octacene and nonacene

Abstract

The technological importance of higher acenes has led to resurgence of interest in synthesizing higher acenes such as octacene, nonacene etc. Recently, Tönshoff and Bettinger [2010 Angew. Chem. Int. Ed. 49 4125] have synthesized octacene and nonacene. Motivated by their work, we have performed large-scale calculations of linear optical absorption of octacene and nonacene. Methodology adopted in our work is based upon Pariser-Parr-Pople model (PPP) Hamiltonian, along with large-scale multi-reference singles-doubles configuration interaction (MRSDCI) approach.