Large scale configuration interaction calculations 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.[1] Recently, Tonshoff and Bettinger have synthesized octacene and nonacene [2]. Motivated by their work, we have performed large scale calculations of linear optical absorption of octacene and nonacene and compared the results with their experimental work. 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.