From Oligomers to Polymer: Convergence in the HOMO−LUMO Gaps of Conjugated Oligomers
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Extrapolation of HOMO−LUMO gaps for π-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1−0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) π-conjugated oligomers are used for the extrapolation.
创建时间：
2016-02-29
