Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (11): 1662.
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FENG Ji-Kang, TENG Qi-Wen, LIJun, SUN Jia-Zhong
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Abstract: The geometry optimization of radical anion C60- has been performed by INDOseries of method and the D2h symmetry structure has been obtained. It is illustrated that the JahnTeller distortion has happened for C60- definitely, inducing the single bonds to be shortened and the double bonds to be lengthened, and l5 kinds of bonds and 9 kinds of different atoms have been formed, whereas the extra negative charge distribute near the equator mostly. On the basis of this geometry, the electronic spectrum of C60- has been calculated, the result is in good agreement with the experimental one.The spectrum has been assigned theoretically and the reason of red shift has been discussed.
Key words: C60-(D2h), Jahn-Teller distortion, Electronic absorbed spectrum
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FENG Ji-Kang, TENG Qi-Wen, LIJun, SUN Jia-Zhong. The Electronic Structure and Spectroscopy of Jahn-Teller Distorted D2h C60-[J]. Chem. J. Chinese Universities, 1994, 15(11): 1662.
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http://www.cjcu.jlu.edu.cn/EN/Y1994/V15/I11/1662