Simulation of X-ray absorption near edge spectra of organometallic compounds in the ground and optically excited states.
The Mg K-edge and Zn K- and L3-edge X-ray absorption near edge spectra of Mg and Zn porphyrins in the ground state and low-lying optically excited states are calculated. Also computed are X-ray absorption near edge spectra of Fe(II) spin crossover compound in its ground and low-lying optically excited states, motivated by a recent experiment (J. Phys. Chem. A 2006, 110, 38). The calculated absorption spectra of optically excited states can be used to simulate ultrafast optical pump/X-ray probe experiments.
Pandey
R K
RK
Department of Chemistry, University of California, Irvine, California 92697-2025, USA.
Mukamel
Shaul
S
D008956:Models, Chemical; D055095:Optics and Photonics; D009942:Organometallic Compounds / Q000737:chemistry*; D011166:Porphyrins / Q000737:chemistry; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D013052:Spectrometry, X-Ray Emission / Q000379:methods
D009942:Organometallic Compounds; D011166:Porphyrins