HAL (France)
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Ionization-Induced Double Charge Transfer in Metallophthalocyanines Revealed by Ab Initio Simulation of 2p Photoelectron Spectra
We report on a joint experimental and theoretical investigation of the metal 2p X-ray photoelectron spectra of transition-metal phthalocyanines MnPc, FePc, and CoPc. Using a multiconfigurational approach including spin–orbit coupling, we obtain nearly quantitative agreement with experiment. In all i
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