Computational Study of Electronic Properties in Oligoacenes

Abstract

Calculations were performed for closed shell singlet states, open shell singlet states and open-shell triplet states using DFT and B3LYP functional in oligoacenes. 6-31+G(d,p) basis set was used to calculate energies for polyacenes in Hartrees at various levels of spin-state configuration. For systems beyond pentacene, open shell sing let state is more stablilized for hexacene, heptacene, octacene and nonacene and singlet triplet gap decreases as size of polyacene increases. This work is used to describe unrestricted DFT calculations, spin contamination and quantum mechanical applications..