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用ＩＮＤＯ系列方法研究Ｃ_（６０）ＣＨ_２的两种结构：ＣＨ_２加在两个六元环之间的键上为Ｃ_（２ｖ）构型；ＣＨ_２加在一个五元环和一个六元环之间的键上为Ｃ_ｓ构型．计算表明，从总能量和ＬＵＭＯ－ＨＯＭＯ能级差看，Ｇ_（６０）ＣＨ_２的稳定结构应是Ｃ_（２ｖ）构型；该Ｃ_（２ｖ）异构体有类环丙烷结构（Ｃ_（１５）─Ｃ_（３０））桥键键长为０．１５５６ｎｍ，键序等于０．８６６３），其电子光谱计算结果与实验值符合较好．
Two kinds of structures of C_ (60) CH_2 were studied by INDO series method: CH_2 added to the C_ (2v) configuration on the bond between two six-membered rings; CH_2 added between a five-membered ring and a six-membered ring The keys on the C_s configuration. The calculated results show that the stable structure of G_ (60) CH_2 should be C_ (2v) in terms of total energy and the LUMO-HOMO energy difference. The C_ (2v) isomers have the cyclopropane structure C_ (30)) bond length of 0.1556nm, the key order is equal to 0.8663), the calculated results of electronic spectra are in good agreement with the experimental data.