An ab initio study of electron density relaxation effects in CoO during ionization |
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| Authors: | Helge Johansen Ulf Wahlgren |
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| Institution: | Department of Chemical Physics, The Technical University of Denmark, DTH 301, DK-2800 Lyngby, Denmark;The Swedish Water and Air Polution Research Laboratory, S-10031 Stockholm, Sweden |
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| Abstract: | The relaxation in the electron density which accompanies the ionization of an electron from a transition metal atom in an ionic complex has been illustrated by ab initio calculations on the CoO10?6 cluster. It is found that the relaxation density is almost independent of the particular orbital from which the electron is removed. |
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