Anti- and syn-isomers of benzo-1,2-dipyrene were synthesized, and nonidentical experimental absorption spectra were observed. The B3LYP, B3LYP-D3, ωB97XD, and optimally tuned long-range corrected (LC) BOP functionals were assessed. B3LYP and B3LYP-D3 underestimated and ωB97XD overestimated the fundamental gaps and their following optical gaps in both isomers. The LC-BOP functional with the range separation parameter (µ=0.18) using the geometries optimized with LCgau-BOP + LRD reproduced the experimental absorption spectra of both isomers well. Therefore, in the case of the absorption spectrum calculation of the excimer-like isomers, it is significant to include both the weak interaction term and long-range Hartree-Fock exchange interaction appropriately.

合成了苯并1,2-二di的反式和顺式异构体，观察到不同的实验吸收光谱。的B3LYP，B3LYP-D3，ω B97XD，最佳调谐远距离校正（LC）BOP函进行了评估。B3LYP和B3LYP-D3低估和ω B97XD高估了两种异构体的根本差距及其以下的光学差距。使用通过LCgau-BOP + LRD优化的几何结构，具有范围分离参数（µ = 0.18）的LC-BOP可以很好地重现两种异构体的实验吸收光谱。因此，在计算准分子样异构体的吸收光谱时，重要的是适当地包括弱相互作用项和远距离Hartree-Fock交换相互作用。