Theoretical study on the electronic spectrum of TcO4-

J. Hasegawa, K. Toyota, M. Hada, H. Nakai, H. Nakatsuji

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Abstract

The theoretical electronic spectrum of TcO4- 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 TcO4- and MnO4- are clarified. The spectral difference between TcO4- and MnO4- is due to a remarkably high energy shift of the 31T2 state of TcO4-.

Original languageEnglish
Pages (from-to)351-359
Number of pages9
JournalTheoretica Chimica Acta
Volume92
Issue number6
DOIs
Publication statusPublished - 1995 Dec 1

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Keywords

  • Electronic spectrum
  • Excited state
  • SAC/SAC-CI method
  • TcO

ASJC Scopus subject areas

  • Chiropractics

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