X-ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl: an experimental and theoretical study (Articolo in rivista)

Type
Label
  • X-ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl: an experimental and theoretical study (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp808720z (literal)
Alternative label
  • G. Fronzoni; M. Stener; P. Decleva; M. de Simone; M. Coreno; P. Franceschi; C. Furlani; K. C. Prince (2009)
    X-ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl: an experimental and theoretical study
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • G. Fronzoni; M. Stener; P. Decleva; M. de Simone; M. Coreno; P. Franceschi; C. Furlani; K. C. Prince (literal)
Pagina inizio
  • 2914 (literal)
Pagina fine
  • 2925 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 113 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
  • Google Scholar (literal)
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • G. Fronzoni,* M. Stener, and P. Decleva Dipartimento di Scienze Chimiche, UniVersita` di Trieste, Via L. Giorgieri 1, 34127 Trieste, Italy CNR-INFM, Laboratorio Nazionale TASC, Trieste, Italy CNR-IMIP, c/o Sincrotrone ELETTRA, Trieste, Italy Fondazione Edmund Mach, Centro Sperimentale IASMA, Via E. Mach 1, 38010 San Michele all'Adige, Italy Dipartimento di Fisica, UniVersita` di Roma Tre e Accademia dei Lincei, Roma, Italy Sincrotrone Trieste S.c.pA, Trieste, Italy (literal)
Titolo
  • X-ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl: an experimental and theoretical study (literal)
Abstract
  • X-ray absorption spectra of gas-phase VOCl3 and CrO2Cl2 have been measured in the metal L2,3-edge and O K-edge regions. The assignment of the spectral features is based on the relativistic two-component ZORA TDDFT approach. The calculations provide results in excellent agreement with the experimental spectra and prove the importance of including both configuration mixing and spin-orbit coupling in the theoretical description to obtain a reliable simulation of the transition metal L2,3-edge. The calculations are extended also to the MnO3Cl molecule to discuss the spectral variations along the series of the oxychlorides both in the metal L2,3 and ligand O K spectra. (literal)
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