Electronic structure and excitations in oligoacenes from ab initio calculations

The Journal of Chemical Physics
Eugene S KadantsevAngel Rubio

Abstract

Oligoacenes C(4n+2)H(2n+4) (n=2,...,6) are studied using a variety of ab initio methods. Density functional theory (DFT) optimized geometries were in good agreement with experiment. Vertical and adiabatic ionization potentials and electron affinities were computed with DFT and it was found that standard exchange-correlation (xc) functionals underestimate ionization potentials in oligoacenes. Possible reasons for this underestimation are discussed. Low lying electronic excitations were computed using time-dependent density functional theory, configuration interaction singles, and configuration interaction singles with approximate treatment of doubles. In agreement with earlier work, time-dependent DFT in conjunction with standard xc-energy functionals substantially underestimates the lowest (p) singlet-singlet electronic transition.

References

Nov 1, 1996·Physical Review. a·A Görling
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof

❮ Previous
Next ❯

Citations

Sep 18, 2009·Journal of the American Chemical Society·Rajib MondalHolger F Bettinger
Sep 25, 2009·Journal of the American Chemical Society·Angel J Pérez-Jiménez, Juan C Sancho-García
Nov 15, 2011·The Journal of Physical Chemistry. a·Thomas M CooperAlbert Fratini
Jun 8, 2013·The Journal of Physical Chemistry. a·Samala Nagaprasad Reddy, S Mahapatra
Feb 11, 2011·Physical Chemistry Chemical Physics : PCCP·Igor A FedorovVictor P Berveno
Mar 29, 2013·The Journal of Chemical Physics·Timothy C BerkelbachDavid R Reichman
Mar 29, 2013·The Journal of Chemical Physics·Timothy C BerkelbachDavid R Reichman
Mar 26, 2009·The Journal of Chemical Physics·Simon PesantMichel Côté
Jan 26, 2007·The Journal of Chemical Physics·Thomas A Niehaus
Sep 4, 2007·The Journal of Chemical Physics·Jonathan J DorandoGarnet Kin-Lic Chan
Oct 19, 2010·The Journal of Chemical Physics·Jonathan J BurdettChristopher J Bardeen
Feb 23, 2007·The Journal of Chemical Physics·Yoshihiro YamakitaKoichi Ohno
Oct 16, 2007·The Journal of Chemical Physics·Jeff R HammondWibe A deJong
Jun 2, 2014·The Journal of Chemical Physics·Chiara ParisSergio Díaz-Tendero
Dec 4, 2015·Journal of Chemical Theory and Computation·Holger F BettingerElsa Sanchez-Garcia
Jun 28, 2016·Journal of Chemical Theory and Computation·Jan WilhelmJürg Hutter
Aug 17, 2016·Proceedings of the National Academy of Sciences of the United States of America·Yang YangWeitao Yang
May 21, 2014·The Journal of Physical Chemistry. a·Debojit BhattacharyaDouglas J Klein
May 15, 2013·The Journal of Physical Chemistry. B·Pablo RiveroGustavo E Scuseria
Sep 24, 2015·Physical Chemistry Chemical Physics : PCCP·Svante HedströmPetter Persson
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Teobald KupkaJakub Kaminský
Nov 30, 2007·Angewandte Chemie·John E Anthony
Nov 7, 2008·Journal of Computational Chemistry·Oana CramariucHelge Lemmetyinen
Oct 28, 2009·Nanotechnology·Angel J Pérez-Jiménez, Juan C Sancho-García
Nov 13, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·V Despoja, L Marušić
Apr 29, 2015·Chemistry : a European Journal·Benjamin EberleHans-Jörg Himmel
Oct 3, 2019·Physical Chemistry Chemical Physics : PCCP·Abhishek KumarRudraditya Sarkar
Mar 17, 2018·The Journal of Chemical Physics·R J CharltonP D Haynes
Jul 29, 2017·Rapid Communications in Mass Spectrometry : RCM·Rustem V KhatymovPavel V Shchukin
Jan 15, 2011·Physical Review Letters·Tamar SteinRoi Baer
Jan 19, 2021·Angewandte Chemie·Jan HolecAndre Gourdon
Jun 17, 2009·The Journal of Physical Chemistry. a·Zexing QuYuansheng Jiang
May 21, 2014·The Journal of Physical Chemistry. a·Y Anusooya Pati, S Ramasesha
Nov 26, 2019·Journal of Chemical Theory and Computation·Joseph C A PrenticePeter D Haynes
Mar 20, 2018·The Journal of Physical Chemistry Letters·Luis A Martínez-MartínezJoel Yuen-Zhou
Dec 19, 2007·The Journal of Physical Chemistry. a·De-en Jiang, Sheng Dai

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.