HAL (France)
open access
Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+
The low-energy states and electronic spectrum in the near-infrared–visible region of [FeC6H6]+ are studied by theoretical approaches. An exhaustive exploration of the potential energy surface of [FeC6H6]+ is performed using the density functional theory method. The ground state is found to be a 4A1
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