Spin-orbit relativistic time dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiC4, Ti(h5-C5H5)Cl3, and Ti(h5-C5H5)2Cl2 (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Spin-orbit relativistic time dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiC4, Ti(h5-C5H5)Cl3, and Ti(h5-C5H5)2Cl2 (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jp071561g (literal)

Alternative label

• M. Casarin, P. Finetti, A. Vittadini, F. Wang, T. Ziegler (2007)
  Spin-orbit relativistic time dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiC4, Ti(h5-C5H5)Cl3, and Ti(h5-C5H5)2Cl2
  in The journal of physical chemistry. A
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• M. Casarin, P. Finetti, A. Vittadini, F. Wang, T. Ziegler (literal)

Pagina inizio

• 5270 (literal)

Pagina fine

• 5279 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 111 (literal)

Rivista

• ?The ?journal of physical chemistry. A (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 24 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• [Casarin, Maurizio; Finetti, Paola] Univ Padua, Consorzio INSTM, Dipartimento Sci Chim, I-35131 Padua, Italy; [Vittadini, Andrea] ISTM CNR, I-35131 Padua, Italy; [Wang, Fan] Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China; [Ziegler, Tom] Univ Calgary, Dept Chem, Calgary, AB T3A 1N4, Canada] (literal)

Titolo

• Spin-orbit relativistic time dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiC4, Ti(h5-C5H5)Cl3, and Ti(h5-C5H5)2Cl2 (literal)

Abstract

• Time-dependent density functional theory (TDDFT) coupled to the relativistic two-component zeroth-order regular approximation, both available in the last version of the ADF package, have been successfully used to simulate X-ray absorption spectra of TiCl4, Ti(eta(5)-C5H5)Cl-3, and Ti(eta(5)-C5H5)(2)Cl-2 in terms of their oscillator strength distributions. Besides allowing a first principle assignment of Ti 1s, Cl 1s, and Ti 2p (L-2,L-3 edges) core excitation spectra, theoretical outcomes provide a rationale for deviations from the expected L-3/L-2 branching ratio. (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Modeling computazionale di sistemi complessi costituiti da molecole interagenti con superfici e nanosistemi (PM.P05.007.002) (Modulo)

Autore CNR

• ANDREA VITTADINI (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Spin-orbit relativistic time dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiC4, Ti(h5-C5H5)Cl3, and Ti(h5-C5H5)2Cl2" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Modeling computazionale di sistemi complessi costituiti da molecole interagenti con superfici e nanosistemi (PM.P05.007.002) (Modulo)

Autore CNR di

• ANDREA VITTADINI (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?journal of physical chemistry. A (Rivista)

Insieme di parole chiave di

• Keywords of "Spin-orbit relativistic time dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiC4, Ti(h5-C5H5)Cl3, and Ti(h5-C5H5)2Cl2" (Insieme di parole chiave)