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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.

SUBMITTER: Delgado-Jaime MU

PROVIDER: S-EPMC5006656 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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CTM4DOC: electronic structure analysis from X-ray spectroscopy.

Delgado-Jaime Mario Ulises MU Zhang Kaili K Vura-Weis Josh J de Groot Frank M F FM

Journal of synchrotron radiation 20160823 Pt 5

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 elect ...[more]

PMID: 27577785

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