Počet záznamů: 1  

Spin–Orbit Treatment of UV–vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl–Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis

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    0384548 - ÚFCH JH 2013 RIV US eng J - Článek v odborném periodiku
    Heydová, Radka - Gindensperger, E. - Romano, R. - Sýkora, Jan - Vlček, Antonín - Záliš, Stanislav - Daniel, CH.
    Spin–Orbit Treatment of UV–vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl–Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis.
    Journal of Physical Chemistry A. Roč. 116, č. 46 (2012), s. 11319-11329. ISSN 1089-5639. E-ISSN 1520-5215
    Grant CEP: GA MŠMT LD11086
    Institucionální podpora: RVO:61388955
    Klíčová slova: spin-orbit treatment * induced radiationless transitions * ab-initio potentials
    Kód oboru RIV: CG - Elektrochemie
    Impakt faktor: 2.771, rok: 2012

    The lowest-lying spectral transitions in [ReX(CO)3(bpy)] (X = Cl, Br, I; bpy = 2,2′-bipyridine) complexes were calculated by means of spin–orbit time-dependent density functional theory (SO-TD-DFT) and spin–orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Computational results are compared with absorption spectra measured in different solvents and used to qualitatively explain the temperature dependence of the phosphorescence decay parameters that were measured for the whole series of complexes. Spin–orbit excited-state calculations interpret their electronic absorption spectra as arising from a bunch of spin mixed states with a singlet component of only 50–90% (depending on the halide), and attribute the phosphorescence decay to thermal population of spin-mixed states with a substantial singlet character.
    Trvalý link: http://hdl.handle.net/11104/0215316

     
     
Počet záznamů: 1  

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