化学
振动耦合
原子物理学
离子
振动光谱学
雅恩-泰勒效应
联轴节(管道)
分子物理学
分子
谱线
从头算
激发态
基态
非绝热的
作者
Z. C. Wong,Liviu Ungur
摘要
The linear vibronic coupling constants of the benzene radical cation and anion have been obtained with different levels of the GW approximation, including G0W0, eigenvalue self-consistent GW, and quasiparticle self-consistent GW, as well as DFT with the following exchange–correlation functionals: BLYP, B3LYP, CAM-B3LYP, tuned CAM-B3LYP, and an IP-tuned CAM-B3LYP functional. The vibronic coupling constants were calculated numerically using the gradients of the eigenvalues of the degenerate HOMOs and LUMOs of the neutral benzene molecule for DFT, while the numerical gradients of the quasiparticle energies were used in the case of GW. The results were evaluated against those of high level wave function methods in the literature, and the approximate self-consistent GW methods and G0W0 with long-range corrected functionals were found to yield the best results on the whole.
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