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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Energy Gaps of α,α'-Substituted Oligothiophenes from Semiempirical, Ab Initio, and Density Functional Methods
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Energy Gaps of α,α'-Substituted Oligothiophenes from Semiempirical, Ab Initio, and Density Functional Methods

机译：用半经验，从头算和密度泛函方法计算α，α'取代的寡噻吩的能隙

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摘要

Energy gaps have been estimated for -OMe and -NO_2 α,α'-substituted oligothiophenes up to six monomers using semiempirical, Hartree-Fock and density functional methods. Scaled values calculated using noncorrelated methods are in good agreement with the experimental values, and so were nonscaled estimates predicted by density functional methods. Error bars are ca. 0.2 eV for all 11 oligothiophenes studied. The influence of the quality of the basis set on the energy estimates is discussed. The discrepancy observed for the -OMe- and -NO_2-substituted sexithiophene result with respect to the experimental value is discussed and has been attributed to a charge transfer in the molecule. The ΔSCF approach has been found to be an alternative way to estimate energy gaps for molecular systems where Koopmans' theorem may not provide good results. Implications for predictions of HOMO-LUMO gaps of π-conjugated systems are discussed and analyzed in terms of designing new materials with controlled properties.
机译：使用半经验方法，Hartree-Fock方法和密度泛函方法，估计了最多六个单体的-OMe和-NO_2α，α'-取代的低聚噻吩的能隙。使用非相关方法计算的标度值与实验值非常吻合，因此通过密度泛函方法预测的非标度估计值也是如此。误差棒为约。所有研究的11个寡聚噻吩为0.2 eV。讨论了基础集质量对能量估计的影响。讨论了-OMe-和-NO_2-取代的六噻吩结果相对于实验值的差异，这归因于分子中的电荷转移。已经发现，ΔSCF方法是估算Koopmans定理可能无法提供良好结果的分子系统能隙的另一种方法。从设计具有受控特性的新材料方面，讨论和分析了对π共轭体系的HOMO-LUMO间隙的预测的意义。

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