Open AccessCTM4DOC : electronic structure analysis from X‐ray spectroscopy
Author(s) -
Delgado-Jaime Mario Ulises,
Zhang Kaili,
Vura-Weis Josh,
de Groot Frank M. F.
Publication year - 2016
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577516012443
Subject(s) - spectroscopy , electronic structure , x ray spectroscopy , chemistry , materials science , crystallography , physics , computational chemistry , quantum mechanics
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.