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采用密度泛函理论及赝势基组对三(2-苯基吡啶)合铱(Ir(ppy)3)的基态及三重态结构进行优化,并分析了这两个态各自的振动模式,在此基础上计算了电子从三重态跃迁回基态的势能面移动,得到了该过程的重整能.由于0→1跃迁对Ir(ppy)3的磷光光谱有重要影响,我们利用Frank-Condon因子与势能面移动的联系,在给定的半高宽下,计算并得到了Ir(ppy)3的磷光光谱,结果与实验吻合较好.
The ground state and triplet structure of tris (2-phenylpyridine) iridium (Ir (ppy) 3) were optimized by using density functional theory and pseudopotential base. The vibrational modes of these two states were analyzed. Based on the calculation of the transition from the triplet transition back to the potential energy plane of the ground state, the reforming energy of this process is obtained. Since the transition of 0 → 1 has an important influence on the phosphorescence of Ir (ppy) 3, we use the Frank-Condon factor With the shift of the potential energy surface, the phosphorescence spectra of Ir (ppy) 3 were calculated and obtained under a given FWHM. The experimental results agree well with the experimental results.