Fig. 2: CF3I+: a molecular system manifesting a charge-transfer crossing.
From: Attosecond spectroscopy of molecular charge transfer uncovers a 1.5-fs delay in population transfer
A A schematic diabatic representation of the PECs of CF3I+ showing the initialization of the dynamics through SFI at the FC point and the nearby crossing of the \(\tilde{{{{\rm{B}}}}}\) and \(\tilde{{{{\rm{E}}}}}\) states. B The leading character of the electronic states is shown with an orbital energy diagram (the respective ionized electrons of each state are shown as colored arrows). The passage between the \(\tilde{{{{\rm{B}}}}}\) and \(\tilde{{{{\rm{E}}}}}\) states requires the rearrangement of two electrons and therefore we postulate that it involves coupling to one or several intermediate states with 2E-symmetry (collectively labeled \(\tilde{{{{\rm{I}}}}}\)). C This rearrangement moves hole density from the fluorine atoms to the iodine, which is observed through the site specificity of ATAS at the iodine N4,5 edge.
