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运用量子化学密度泛函理论B3LYP方法,在6-31G(d,p)水平上采用孤立轨道法的双分子非自洽与自洽法评估了基于π共轭有机半导体材料不同堆积的并五苯二聚体的电荷转移积分,在此基础上考虑电场作用对以上堆积形式下电荷转移积分的影响.结果表明,孤立轨道的双分子自洽方法得到的有效转移积分与非自洽法得到的直接耦合量在数值上非常接近并与实验值比较吻合,且自洽法还可以方便地考察极化对分子位点能的影响.此外,运用该方法在电场作用下评估了不同堆积形式下的并五苯二聚体的电荷转移积分,结果表明电场对电荷转移积分几乎没有影响.
Quantum chemical density functional theory (B3LYP) method was used to estimate the pentagane content of pentacene based on the π -conjugated organic semiconductor materials at the 6-31G (d, p) level using the bimolecular non-consistent and self- Dimer charge transfer integration, based on which the effect of the electric field on the charge transfer integral under the above packing mode is considered. The results show that the effective transfer integral obtained by the bimolecular self-consistent method in orbit The coupling quantities are very close in numerical value and coincide with the experimental values, and the self-consistent method can also easily examine the influence of polarization on the molecular site energy. In addition, the method is used to evaluate the effect of different stacking modes The charge transfer integration of pentacene dimer results show that the electric field has almost no effect on charge transfer integration.