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Updated: Oct 17, 2025

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
Exploring vibronic coupling in the benzene radical cation and anion with different levels of the GW approximation
1Department of Chemistry, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, 117543, Singapore. chmwzc@nus.edu.sg.
Abstract:
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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