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Reliable modeling of the electronic spectra of realistic uranium complexes.
J Chem Phys ; 139(3): 034301, 2013 Jul 21.
Artigo em Inglês | MEDLINE | ID: mdl-23883021
ABSTRACT
We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2](2+) and [UO2](+) model systems as well as the larger U(VI)O2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2](2+) and [UO2](+) systems as well as the active-space variant of the CR-EOMCCSD(T) method-CR-EOMCCSd(t)-for the U(VI)O2(saldien) molecule are investigated. The coupled cluster data were employed as benchmark to choose the "best" appropriate exchange-correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2](+) molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange-correlation functional for the [U(V)O2(saldien)](-) with explicit inclusion of two dimethyl sulfoxide molecules are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349 (2010)].

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2013 Tipo de documento: Artigo País de afiliação: Holanda