Theoretical study on the electronic spectrum of TcO 4 ?

Abstract

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 − .