孤立轨道法评价不同并五苯分子堆积的电荷转移积分Evaluating.PDF

2011 年第69 卷 化 学 学 报 Vol. 69, 2011 第17 期, 1991～1996 ACTA CHIMICA SINICA No. 17, 1991～1996 ·研究论文· 孤立轨道法评估不同并五苯分子堆积的电荷转移积分 杨永梅 尹世伟* 李兰兰 杨家瑜 (陕西师范大学化学与材料科学学院 陕西省大分子科学重点实验室 西安 710062) 摘要 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. 关键词 电荷转移积分; 并五苯; 孤立轨道法 Evaluating Charge Transfer Integral of Different Pentacenes Molecules Packing under the Isolated Orbital Method Yang, Yongmei Yin, Shiwei* Li, Lanlan Yang, Jiayu (Key Laboratory for Marcromolecular Science of Shaanxi Province, School of Chemistry and Materials Science, Shaanxi Normal University, Xian 710062) Abstract The isolated orbital method of non-self-consistent and self-consistent were used to assess charge transfer integral that under π conjugated organic semiconductor materials in different packing on pentacenes, which applied density functional theory B3LYP method of quantum chemistry based on 6-31G(d,p) level. On this basis, considering electric field effect on the charge transfer integral of different packing on penta- cenes. The results showed that the isolated orbital of self-consistent method was relatively easy and accurate to calculate the charge transfer integral and agree with experimental data well, and also gave a good site en- ergy including polarization. In addition, there was no effect on the pentacene’s charge transfer integral of the