Theoretical study on the electronic spectrum of TcO4-

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

doi:10.1007/BF01114849

Theoretical study on the electronic spectrum of TcO₄^-

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

^*この研究の対応する著者

研究成果: Article › 査読

5 被引用数 (Scopus)

抄録

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^-.

本文言語	English
ページ（範囲）	351-359
ページ数	9
ジャーナル	Theoretica Chimica Acta
巻	92
号	6
DOI	https://doi.org/10.1007/BF01114849
出版ステータス	Published - 1995 12月 1
外部発表	はい

ASJC Scopus subject areas

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10.1007/BF01114849

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引用スタイル

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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-.",

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AU - Hasegawa, J.

AU - Toyota, K.

AU - Hada, M.

AU - Nakai, H.

AU - Nakatsuji, H.

PY - 1995/12/1

Y1 - 1995/12/1

N2 - 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-.

AB - 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-.

KW - Electronic spectrum

KW - Excited state

KW - SAC/SAC-CI method

KW - TcO

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