Simulation of X-ray absorption near edge spectra of organometallic compounds in the ground and optically excited states |
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Authors: | Pandey R K Mukamel Shaul |
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Institution: | Department of Chemistry, University of California, Irvine, California 92697-2025, USA. |
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Abstract: | 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. |
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