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Molecular orbital s...
Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering
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- Guo, Meiyuan (författare)
- Uppsala universitet,Teoretisk kemi
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- Erik, Källman (författare)
- Uppsala universitet,Teoretisk kemi
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- Sørensen, Lasse Kragh (författare)
- Uppsala universitet,Teoretisk kemi
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- Delcey, Mickaël G. (författare)
- Uppsala universitet,Teoretisk kemi,Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Univ Calif Berkeley, Kenneth S Pitzer Ctr Theoret Chem, Dept Chem, Berkeley, CA 94720 USA
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- Pinjari, Rahul V. (författare)
- Uppsala universitet,Teoretisk kemi,School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded 431606, Maharashtra, India.
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- Lundberg, Marcus (författare)
- Uppsala universitet,Teoretisk kemi
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(creator_code:org_t)
- 2016-07-19
- 2016
- Engelska.
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 120:29, s. 5848-5855
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Abstract
Ämnesord
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- For first-row transition metals, high-resolution 3d electronic structure information can be obtained using resonant inelastic X-ray scattering (RIXS). In the hard X-ray region, a K pre-edge (1s -> 3d) excitation can be followed by monitoring the dipole-allowed K alpha (2p -> 1s) or K beta (3p -> 1s) emission, processes labeled 1s2p or 1s3p RIXS. Here the restricted active space (RAS) approach, which is a molecular orbital method, is used for the first time to study hard X-ray RIXS processes. This is achieved by including the two sets of core orbitals in different partitions of the active space. Transition intensities are calculated using both first- and second-order expansions of the wave vector, including, but not limited to, electric dipoles and quadrupoles. The accuracy of the approach is tested for 1s2p RIXS of iron hexacyanides [Fe(CN)(6)](n-) in ferrous and ferric oxidation states. RAS simulations accurately describe the multiplet structures and the role of 2p and 3d spin-orbit coupling on energies and selection rules. Compared to experiment, relative energies of the two [Fe(CN)(6)](3-) resonances deviate by 0.2 eV in both incident energy and energy transfer directions, and multiplet splittings in [Fe(CN)(6)](4-) are reproduced within 0.1 eV. These values are similar to what can be expected for valence excitations. The development opens the modeling of hard X-ray scattering processes for both solution catalysts and enzymatic systems.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Kemi med inriktning mot kvantkemi
- Chemistry with specialization in Quantum Chemistry
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