Exploring vibronic coupling in the benzene radical cation and anion with different levels of the GW approximation
文献信息
Zi Cheng Wong, Liviu Ungur
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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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