Simulating transient X-ray photoelectron spectra of Fe(CO)<sub>5</sub> and its photodissociation products with multireference algebraic diagrammatic construction theory
Nicholas P. Gaba, Carlos E. V. de Moura, Rajat Majumder, Alexander Yu. Sokolov
Abstract
, 044307]. Our calculations suggest that core-hole screening, spin-orbit coupling, and ligand-field splitting effects are similarly important in reproducing the experimentally observed chemical shifts in transient Fe 3p XPS spectra of iron carbonyl complexes. Our results also demonstrate that the MR-ADC methods can be very useful in interpreting the transient XPS spectra of transition metal compounds.
Topics & Concepts
X-ray photoelectron spectroscopySpectral lineChemistryAtomic physicsPhysicsNuclear magnetic resonanceQuantum mechanicsAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer StudiesInorganic and Organometallic Chemistry