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Vibronic Coupling in the Ground State of Oligoacene Cations: The Performance of Range-Separated Hybrid Density Functionals

✍ Scribed by Zhang, Cai-Rong; Coropceanu, Veaceslav; Sears, John S.; Brédas, Jean-Luc


Book ID
126034966
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
578 KB
Volume
118
Category
Article
ISSN
1932-7447

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Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH~of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess