Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 124, Issue 13, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.2186999
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Oligoacenes C4n+2H2n+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. (c) 2006 American Institute of Physics.
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