Shenyang Sport University, Shenyang 110102, People's Republic of China.
Shenyang Sport University, Shenyang 110102, People's Republic of China; School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, People's Republic of China.
Spectrochim Acta A Mol Biomol Spectrosc. 2020 Mar 15;229:117945. doi: 10.1016/j.saa.2019.117945. Epub 2019 Dec 16.
In this paper, we report visualization of vibrational-resolution charge transfer enhanced resonance Raman scattering Spectroscopy. Based on the first-principles calculation method, we calculated and analyzed the electronic excitation characteristics of the molecules as well as the spontaneous Raman and resonance Raman spectra. Through the visualization of the electronic excitation characteristics, it is found that the Raman signal of the atomic group vibration mode occupied by the charge transfer excitons is significantly enhanced. Super-exchange charge transfer excitons enhance the polarizability by enhancing the dipole moment, ultimately enhancing the Raman optical signal.
本文报道了振动分辨率电荷转移增强共振拉曼散射光谱的可视化。基于第一性原理计算方法，我们计算和分析了分子的电子激发特性以及自发拉曼和共振拉曼光谱。通过电子激发特性的可视化，发现了由电荷转移激子占据的原子基团振动模式的拉曼信号得到了显著增强。超交换电荷转移激子通过增强偶极矩来增强极化率，最终增强了拉曼光学信号。
