Figure 5.

(a) Time evolution of the electronic state populations and (b) mechanism obtained from multiconfigurational time-dependent Hartree (MCTDH) dynamics of a heme–CO complex.¹¹⁶ MCTDH simulations conducted on 15-dimensional potential energy surfaces based on CASSCF/CASPT2 linear vibronic coupling (LVC) models. After initial excitation in the Q-band, a metal-to-ligand charge transfer state is populated that displays large-amplitude Fe-CO oscillations. The system then further decays to the triplet and quintet manifolds. Adapted from ref (116) under Creative Commons Attribution 4.0 International License (visit http://creativecommons.org/licenses/by/4.0/). Copyright 2018 The Authors.