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Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approach
We follow the evolution of the ionization potential (IP) for the paradigmatic quasi-one-dimensional transacetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer transpolyacetylene (TPA). Our results for short oligomers are very close to experimental available data. We find that the IP varies with oligomer …