Conjugated Polymers: Evaluating DFT Methods for More Accurate Orbital Energy Modeling
作者： Theresa M. McCormick , Colin R. Bridges , Elisa I. Carrera , Paul M. DiCarmine , Gregory L. Gibson
DOI: 10.1021/MA4005023
关键词: Gaussian 、 HOMO/LUMO 、 Molecular physics 、 Chemistry 、 Polymer 、 Triplet state 、 Analytical chemistry 、 Conjugated system 、 Specific orbital energy 、 Density functional theory 、 Series (mathematics)
摘要: … are useful to model orbital energies of conjugated polymers, yet … The frontier orbital energies are better approximated using … we show that the molecular orbital energy of the triplet state …
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