The Structure and Electronic Spectroscopy of Jahn-Teller Distorted C60－

Abstract

Abstract: The geometry optimization of radical anion C₆₀^－ has been performed by INDO series of methods and the D_3d symmetry structure has been obtained. It is illustrated that the Jahn-Teller distortion has taken place definitely for C₆₀^－ which makes the single bonds shorter, whereas the double bonds longer, and 10 kinds of bonds and 6 types of different atoms formed. On the basis of this geometry, the electronic spectrum of C₆₀^－ has been calculated, which is in good agreement with that of experiment. The spectrum has been assigned theoretically. Finally, the geometry, energy, spectrum and the character of reaction of three kinds of symmetries of C₆₀^－: D_5d, D_3d and D_2h have been analyzed, compared and summarized.

Key words: C₆₀^－(D₃d), Jahn-Teller distortion, Electronic spectrum

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TENG Qi-Wen, FENG Ji-Kang, SUN Jia-Zhong. The Structure and Electronic Spectroscopy of Jahn-Teller Distorted C₆₀^－[J]. Chem. J. Chinese Universities, 1994, 15(12): 1825.

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The Structure and Electronic Spectroscopy of Jahn-Teller Distorted C₆₀^－

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