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Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins
1.The Porphyrin Handbook, edited by K. M. Kadish, K. M. Smith, and R. Guilard (Academic, San Diego, 2000).
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7.With LUMO we always mean the orbital shown in Fig. 2. Strictly speaking, this is not always the LUMO orbital in the OEPs series, because in some cases, such as CoOEP or NiOEP, one of the d-like levels of the transition metal is unoccupied.
9.G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. Van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
13.The method consists of a geometry optimization for the ground state, yielding the corresponding energy. At the same geometry the electronic configuration of an excited state is imposed (in this case the excited state corresponds to move one electron from the 1s orbital of one of the N atoms to the LUMO of the OEP), and the SCF procedure is performed again, to obtain the corresponding energy. The energy difference is taken as the electronic transition energy. This methodology describes the Franck–Condon transition (i.e. same geometry in the ground and the excited state) and thus the obtained results are compared with the maximum of intensity of the experimental absorption peaks. methodology describes correctly the electron-hole interaction.
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Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure(NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied molecular orbital (LUMO) with respect to the core level of the molecule. A systematic energy shift of the to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the level rather than a shift of the LUMO or a change in the electron-hole interaction of the core exciton.
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