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.jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117 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.