Theoretical study on resonance Raman spectra of meso-tetrakis (3,5-di-tertiarybutylphenyl)-porphyrin due to the second-order Herzberg-Teller mechanism
Theoretical study on resonance Raman spectra of meso-tetrakis (3,5-di-tertiarybutylphenyl)-porphyrin due to the second-order Herzberg-Teller mechanism
复制标题
二阶Herzberg-Teller机制内消旋四(3,5-二叔丁基苯基)-卟啉共振拉曼光谱的理论研究
DOI：
10.1016/j.saa.2020.118659
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Yan Ya-ming
中科院分区：
文献类型：
--
作者：
Zheng Ren-hui;Wei Wen-mei;Yan Ya-ming
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.
