Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations
- Ramanantoanina, Harry Paul Scherrer Institute, Villigen, Switzerland
- Daul, Claude Department of chemistry, University of Fribourg, Switzerland
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01.08.2017
Published in:
- Journal of Molecular Modeling. - 2017, vol. 23, no. 8, p. 243
English
The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the multiplet energy levels arising from the three-open-shell systems of non-equivalent ns, 3d, and 4p electrons and to calculate the oscillator strengths corresponding to the electric-dipole 3dm → ns13dm4p1 transitions, with n = 1, 2, 3 and m = 0, 1, 2, …, 10 involved in the s electron excitation process. Using the concept of ligand field, the Slater-Condon integrals, the spin-orbit coupling constants, and the parameters of the ligand field potential are determined from density functional theory (DFT). Therefore, a theoretical procedure using LFDFT is established illustrating the spectroscopic details at the atomic scale that can be valuable in the analysis and characterization of the electronic spectra obtained from X-ray absorption fine structure or electron energy loss spectroscopies.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 305649
- DOI 10.1007/s00894-017-3413-x
- Persistent URL
- https://folia.unifr.ch/unifr/documents/306143
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