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采用谐振子模型理论探讨了振动模式对Ir(ppy)3配合物的磷光光谱的影响.多原子分子发射光谱的一般形式可以从两个绝热电子态之间的热振动关联函数推导出,相应地势能面之间的位移和Duschinsky转动的影响也被包含在多维谐振子模型的表达式中,所得关系式模拟出了Ir(ppy)3较为精细的磷光发射光谱.计算结果表明T1态到S0态之间的0→1振动跃迁对发射光谱贡献较大,尤其振动频率小于1600 cm–1的振动模贡献更多,配体中苯和吡啶环上C=C和C=N的呼吸振动,是Ir(ppy)3出现肩峰的主要原因.玻耳兹曼分布使得主峰和肩峰的强度下降,并且两峰相互接近.该谐振子模型与密度泛函理论(DFT)结合,可以较好地定量描述多原子分子光物理过程的发射光谱以及详细了解光谱谱图的细节.
The effect of vibrational modes on the phosphorescence spectra of Ir (ppy) 3 complexes was investigated by using the harmonic oscillator model theory.The general form of polyatomic molecular emission spectra can be deduced from the thermal vibration correlation function between two adiabatic electronic states. The displacement of the energy plane and the influence of the Duschinsky rotation are also included in the expression of the multi-dimensional harmonic oscillator model, and the resulting relationship shows a more refined phosphorescence emission spectrum of Ir (ppy) 3. The calculated results show that the T1 to S0 The 0 → 1 vibrational transition contributes more to the emission spectra, especially the vibrational modes with the vibration frequency less than 1600 cm-1. The respiratory vibration of C = C and C = N on the benzene and pyridine rings in the ligand is Ir (ppy) 3. The Boltzmann distribution causes the intensities of the main peak and the shoulder peak to decrease, and the two peaks approach each other. The harmonic oscillator model, in combination with density functional theory (DFT), can be better quantified Describe the emission spectra of polyatomic molecular photophysical processes and a detailed understanding of spectral details.