CTM4DOC: electronic structure analysis from X‐ray spectroscopy. (23rd August 2016)

• Record Type: Journal Article
• Authors: Delgado-Jaime, Mario Ulises; Zhang, Kaili; Vura-Weis, Josh; de Groot, Frank M. F.
• Is Part Of: Journal of synchrotron radiation. Volume 23:Part 5(2016)
• Page Start: 1264
• Page End: 1271
• Publication Date: 2016-08-23
• Subjects: multiplet simulations -- electronic structure -- differential orbital covalency -- X‐ray spectroscopy; Synchrotron radiation -- Periodicals; Free electron lasers -- Periodicals; 539.73505
• DOI: 10.1107/S1600577516012443
• Languages: English
• ISSNs: 0909-0495

Abstract

Abstract : CTM4DOC, a new graphical user interface for electronic structure calculations in X‐ray spectroscopy, is introduced and examples in transition metal complexes are described. Abstract : 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.