Using quantum chemistry computations TDDFT//B3LYP/6-31G(d), we study resonance Raman spectra of the Q band for meso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin (H₂TBPP) molecule due to the Franck-Condon and non-Condon mechanisms including the Herzberg-Teller and second-order Herzberg-Teller terms. Generally, the Herzberg-Teller terms are large. However, for some vibrational modes, the second-order Herzberg-Teller terms are the strongest and dominate resonance Raman spectra, which may also impact on fluorescence and absorption spectra. Hence, the Taylor expansion of the electric dipole transition moment with respect to the normal coordinates at the equilibrium structure of the ground electronic state may not converge for H₂TBPP. A method to solve this problem is suggested.

使用量子化学计算TDDFT // B3LYP / 6-31G（d），我们研究了由弗兰克引起的中四（3,5-二叔丁基丁基苯基）-卟啉（H ₂ TBPP）分子Q带的共振拉曼光谱-Condon和非Condon机制，包括Herzberg-Teller和二阶Herzberg-Teller术语。通常，Herzberg-Teller术语很大。但是，对于某些振动模式，二阶Herzberg-Teller项是最强且占主导地位的共振拉曼光谱，这也可能影响荧光和吸收光谱。因此，对于H ₂ TBPP ，电偶极跃迁矩相对于法线坐标的泰勒展开在基态电子态的平衡结构上可能不会收敛。建议一种解决此问题的方法。