Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions.

ABSTRACT: The assessment of electronic structure descriptions utilized in the simulation of the ultrafast excited-state dynamics of Fe(II) complexes is presented. Herein, we evaluate the performance of the RPBE, OPBE, BLYP, B3LYP, B3LYP*, PBE0, TPSSh, CAM-B3LYP, and LC-BLYP (time-dependent) density functional theory (DFT/TD-DFT) methods in full-dimensional trajectory surface hopping (TSH) simulations carried out on linear vibronic coupling (LVC) potentials. We exploit the existence of time-resolved X-ray emission spectroscopy (XES) data for the [Fe(bmip)₂]²⁺ and [Fe(terpy)₂]²⁺ prototypes for dynamics between metal-to-ligand charge-transfer (MLCT) and metal-centered (MC) states, which serve as a reference to benchmark the calculations (bmip = 2,6-bis(3-meth

SUBMITTER: Papai M 

PROVIDER: S-EPMC11780750 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature