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Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (10): 943-947. Previous Articles Next Articles
Original Articles
滕启文;吴师;赵学庄;唐敖庆;封继康
发布日期:
TENG QIWEN;WU SHI;ZHAO XUEZHUANG;TANG AOQING;FENG JIKANG
Published:
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The INDO methods were used to perform theoretical studies for C70^n (n=+2, +1, -1, -2, -3 and -4). It was shown that the Jahn-Teller distortion has taken place for C70^n except for C70^2^+ triplet (D5h), which results in the lowering of symmetry to C2v and produces 30 kinds of bonds and 21 unique carbon atoms. Based on the optimised geometries, the electronic spectrum for C70^4^- singlet was calculated, the NIR absorptions of which are good agreement with the experimental results. Meanwhile the electronic spectrum for C70^2^+ singlet was predicted.
Key words: INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND, ELECTRONIC SPECTROSCOPY
CLC Number:
O641
TENG QIWEN;WU SHI;ZHAO XUEZHUANG;TANG AOQING;FENG JIKANG. The Jahn-Teller distortion of several C70^n ions and electronic spectra for singlets[J]. Acta Chimica Sinica, 1997, 55(10): 943-947.
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