Institut für Physik, Universität Rostock, Universitätsplatz 3, D-18055 Rostock, Germany.
J Chem Phys. 2012 Jun 7;136(21):214305. doi: 10.1063/1.4723808.
The vertical singlet-singlet and singlet-triplet electronic excitation energies of bis(2-phenylpyridinato-)(2,2'-bipyridine)iridium(III) (Ir(ppy)(2)(bpy)) are calculated on the basis of a comparative quantum chemical study using wave function methods such as CASSCF∕CASPT2 and density functional theory (TDDFT) with local and range-separated functionals. The TDDFT results show a strong dependence of the charge-transfer transition energies on the amount of the exact exchange in the functional. In general, TDDFT with range-separated functionals provides a good agreement with the experimental spectra. As a result a new assignment of the absorption spectrum of the title compound is proposed.
基于使用波函数方法（如 CASSCF∕CASPT2 和含时密度泛函理论（TDDFT）与局域和非局域泛函）的比较量子化学研究，计算了双（2-苯基吡啶基）（2,2'-联吡啶）铱（III）(Ir(ppy)(2)(bpy))的垂直单重-单重和单重-三重电子激发能。TDDFT 结果表明，电荷转移跃迁能强烈依赖于函数中精确交换的数量。一般来说，具有非局域泛函的 TDDFT 与实验光谱吻合较好。因此，提出了标题化合物吸收光谱的新的归属。
