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- W4211002873 abstract "in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy." @default.
- W4211002873 created "2022-02-13" @default.
- W4211002873 creator A5046675865 @default.
- W4211002873 creator A5073350064 @default.
- W4211002873 date "2021-04-14" @default.
- W4211002873 modified "2023-09-27" @default.
- W4211002873 title "Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials" @default.
- W4211002873 doi "https://doi.org/10.2172/1778729" @default.
- W4211002873 hasPublicationYear "2021" @default.
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