Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

Journal Article · Thu Nov 05 04:00:00 EST 2015 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2015.10.071· OSTI ID:1228338

Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark; Moreno, Juana; Shelton, William A.

Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic hydrocarbons composed of fused benzene rings. Key to understanding and design of new functional materials is an understanding of their excited state properties starting with their electron affinity (EA) and ionization potential (IP). We have developed a highly accurate and com- putationally e*fficient EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method that is capable of treating large systems and large basis set. In this study we employ the EA/IP-EOMCCSD method to calculate the electron affinity and ionization potential of naphthalene, anthracene, tetracene, pentacene, hex- acene and heptacene. We have compared our results with other previous theoretical studies and experimental data. Our EA/IP results are in very good agreement with experiment and when compared with the other theoretical investigations our results represent the most accurate calculations as compared to experiment.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1228338
• Report Number(s): PNNL-SA-107107; 48604; KP1704020
• Journal Information: Chemical Physics Letters, Journal Name: Chemical Physics Letters Vol. 641; ISSN 0009-2614
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory
Equation of motion
benzene
coupled cluster
electron
polyacenes