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Ab Initio Calculati...
Ab Initio Calculations of X-ray Spectra : Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
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- Josefsson, Ida (author)
- Stockholms universitet,Fysikum
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Kunnus, Kristjan (author)
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Schreck, Simon (author)
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Föhlisch, Alexander (author)
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de Groot, Frank (author)
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Wernet, Philippe (author)
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- Odelius, Michael (author)
- Stockholms universitet,Fysikum
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(creator_code:org_t)
- 2012-11-26
- 2012
- English.
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In: The Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 3:23, s. 3565-3570
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Abstract
Subject headings
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- A new ab initio approach to the calculation of X-ray spectra is demonstrated. It combines a high-level quantum chemical description of the chemical interactions and local atomic multiplet effects. We show here calculated L-edge X-ray absorption (XA) and resonant inelastic X-ray scattering spectra for aqueous Ni2+ and XA spectra for a polypyridyl iron complex. Our quantum chemical calculations on a high level of accuracy in a post-Hartree–Fock framework give excellent agreement with experiment. This opens the door to reliable and detailed information on chemical interactions and the valence electronic structure in 3d transition-metal complexes also in transient excited electronic states. As we combine a molecular-orbital description with a proper treatment of local atomic electron correlation effects, our calculations uniquely allow, in particular, identifying the influence of interatomic chemical interactions versus intra-atomic correlations in the L-edge X-ray spectra.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- X-ray spectroscopy
- spectrum simulations
- resonant inelastic X-ray scattering
- RASSCF calculations
- transition metal ions
- fysik
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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