Polyacenes have attracted considerable attention due to their various applications in organic optoelectronic materials. This study focuses on linear polyacenes and their electron affinity (EA) and ionization potential (IP) properties. We have employed our recent implementation of EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) methods which are accurate, computationally efficient and are capable of treating large systems employing reasonable basis sets size. The EA/IP results obtained for naphthalene, anthracene, tetracene, pentacene, hexacene and heptacene are in a good agreement with experiment. Comparison between quality of excitation energies obtained from IP-EOMCCSD and EE-EOMCCSD formalisms were also studied.
Publication Source (Journal or Book title)
Chemical Physics Letters
Bhaskaran-Nair, K., Kowalski, K., Jarrell, M., Moreno, J., & Shelton, W. (2015). Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes. Chemical Physics Letters, 641, 146-152. https://doi.org/10.1016/j.cplett.2015.10.071