Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (2): 265.
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TENG Qi-Wen1, FENG Ji-Kang1, WEI Jia-You1, SUN Jia-Zhong2
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Abstract: The geometry optimizations of C602-singlets have been performed by using the method of INDO series,and three different kinds of symmetry D5d、D3dand D2hof C602-have been abtained.These illustrate that the Jahn-Teller distortions have happened for C602-singlets.There are 4 kinds of different atoms and 7 kinds of bonds in C602-(D5d);6 kinds of different atoms and 10 kinds of bonds in C602-(D3d) as well as 9 kinds of different atoms and 15 kinds of bonds in C602-(D2h).The extra negative charges are distributed near the equator mostly.On the basis of these geometries,the electronic spectra of C602-have been calculated,it is shown that the ground state of C602-shound be triplet.
Key words: C602-singlet, Jahn-Teller distortion, Electronic absorbed spectra
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TENG Qi-Wen, FENG Ji-Kang, WEI Jia-You, SUN Jia-Zhong. The Jahn-Teller Distortion and Spectroscopic Property of C602-Singlets[J]. Chem. J. Chinese Universities, 1995, 16(2): 265.
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http://www.cjcu.jlu.edu.cn/EN/Y1995/V16/I2/265
