title: CTM4DOC: electronic structure analysis from X-ray spectroscopy.
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.
authors: Inorganic Chemistry and Catalysis Group, Debye Institute for Nanomaterials Science, Utrecht University, Universiteitsweg 99, Utrecht 3584 CG, The Netherlands.
authors: Mario Ulises
authors: MU
authors: Delgado-Jaime
authors: Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors: Kaili
authors: K
authors: Zhang
authors: Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors: Josh
authors: J
authors: Vura-Weis
authors: Inorganic Chemistry and Catalysis Group, Debye Institute for Nanomaterials Science, Utrecht University, Universiteitsweg 99, Utrecht 3584 CG, The Netherlands.
authors: Frank M F
authors: FM
authors: de Groot
keywords: X-ray spectroscopy; differential orbital covalency; electronic structure; multiplet simulations