Simulation of X-ray absorption near edge spectra of organometallic compounds in the ground and optically excited states.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 111 5 شماره
صفحات -
تاریخ انتشار 2007