Improved charge transfer multiplet method to simulateM- andL-edge X-ray absorption spectra of metal-centered excited states
نویسندگان
چکیده
منابع مشابه
Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.
The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of...
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The x-ray absorption near-edge spectra (XANES) and fluorescence spectra of molecules in the ground state and optically excited states are computed using time-dependent density functional theory and time-dependent Hartree-Fock theory. The calculated XANES spectra of optically excited methanol, benzonitrile, hydrogen sulphide, and titanium tetrachloride and the fluorescence spectra of optically e...
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Picosecond X-ray absorption (XA) spectroscopy at the S K-edge (∼2.4 keV) is demonstrated and used to monitor excited state dynamics in a small organosulfur molecule (2-Thiopyridone, 2TP) following optical excitation. Multiple studies have reported that the thione (2TP) is converted into the thiol (2-Mercaptopyridine, 2MP) following photoexcitation. However, the timescale and photochemical pathw...
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The L(3) edge x-ray absorption near edge spectrum (XANES) of the ground electronic state and the metal to ligand charge transfer state of ruthenium tris-2,2(')-bipyridine is calculated. The final valence states and energies in the presence of the photoelectron and core hole, and the corresponding transition intensities are computed using time dependent density functional theory with the Becke t...
متن کاملSimulation 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 abso...
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ژورنال
عنوان ژورنال: Journal of Synchrotron Radiation
سال: 2018
ISSN: 1600-5775
DOI: 10.1107/s1600577518009517