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10.1107/S1600577516012443

http://scihub22266oqcxt.onion/10.1107/S1600577516012443
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C5006656!5006656 !27577785
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suck abstract from ncbi


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pmid27577785
      J+Synchrotron+Radiat 2016 ; 23 (Pt 5 ): 1264-71
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  • CTM4DOC: electronic structure analysis from X-ray spectroscopy #MMPMID27577785
  • Delgado-Jaime MU ; Zhang K ; Vura-Weis J ; de Groot FM
  • J Synchrotron Radiat 2016[Sep]; 23 (Pt 5 ): 1264-71 PMID27577785 show ga
  • Two electronic structure descriptions, one based on orbitals and the other based on term symbols, have been implemented in a new Matlab-based program, CTM4DOC. The program includes a graphical user interface that allows the user to explore the dependence of details of electronic structure in transition metal systems, both in the ground and core-hole excited states, on intra-atomic electron-electron, crystal-field and charge-transfer interactions. The program can also track the evolution of electronic structure features as the crystal-field parameters are systematically varied, generating Tanabe-Sugano-type diagrams. Examples on first-row transition metal systems are presented and the implications on the interpretation of X-ray spectra and on the understanding of low-spin, high-spin and mixed-spin systems are discussed.
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