【摘要】 用INDO系列方法对C₇₀ⁿ（n=+2,+1,-1,-2,-3,-4）进行系统研究,表明除C₇₀²⁺三态具有D_5h对称性外,其余均发生Jahh-Teller畸变,导致明显的对称性降低(C_2v),产生30种键长和21种不等同C原子.以优化构型为基础,计算C₇₀^4-单态的电子光谱,其近红外吸收与实验值一致,同时预测了C₇₀²⁺单态的光谱.更多还原

【Abstract】 The INDO methods were used to perform theoretical studies for C70n( n=+2, +1, -1, - 2, - 3 and - 4). It was shown that the Jahn - Teller distortion has taken place for C70n except for C702+ 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 C704- singlet was calculated, the NIR absorptions of which are good agreement with the experimental results. Meanwhile the electronic spectrum for C702+ singlet was predicted.更多还原