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Theoretical study on the electronic spectrum of TcO 4 ? |
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| Authors: | J Hasegawa K Toyota M Hada H Nakai H Nakatsuji |
| Institution: | (1) Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Sakyo-ku, 606-01 Kyoto, Japan;(2) Present address: Institute for Fundamental Chemistry, 34-4 Takano Nishi-Hiraki-cho, Sakyo-ku, 606 Kyoto, Japan |
| Abstract: | Summary The theoretical electronic spectrum of TcO 4 – calculated by the SAC(symmetry adapted cluster)/SAC-CI method is presented. The spectrum is in good agreement with the experimental one. The observed peaks are assigned and the existence of several absorptions in the energy region higher than that observed is predicted. The difference and the similarity between the electronic spectra of TcO 4 – and MnO 4 – are clarified. The spectral difference between TcO 4 – and MnO 4 – is due to a remarkably high energy shift of the 31T2 state of TcO 4 – . |
| Keywords: | TcO 4 – SAC/SAC-CI method Electronic spectrum Excited state |
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