Comment on 'Theoretical study of the photoinduced transfer among the ground state and two metastable states in [Fe(CN)_5NO]~(2-)' [J.Chem.Phys.122,074314 (2005)]

摘要

In the article "Theoretical study of the photoinduced transfer among the ground state and two metastable states in [Fe(CN)_5NO]~(2-) (Ref.1) the authors calculate the excited states in [Fe(CN)_5NO]~(2-) in order to explain the photoinduced transfer between the metastable states in this system,claiming that "no excitation energies were observed for MS1 and MS2." This is not correct,as an extensive polarized absorption study on Na_2[Fe(CN)_5NO]centre dot2H_2O single crystals and solutions is available,where the electronic transitions of the ground state (GS) and the two metastable states MS 1 and MS2 were detected by polarized absorption spectroscopy and the observed transitions were assigned to those calculated by density-functional theory (DFT),based on the analysis of the partial density of states (PDOS).Furthermore,the spectral ranges effective for the photoinduced transfer between the three states were indicated based on measurements of successive absorption spectra.