C_(120)O^-和C_(120)O^(2-)的电子结构的理论研究

Theoretical Study on the Electronic Structures of C 120 O - and C 120 O 2-

用ＩＮＤＯ系列方法对双笼氧化物Ｃ１２０Ｏ的负离子Ｃ１２０Ｏ－和Ｃ１２０Ｏ２－的电子结构进行了理论研究．结果表明：Ｃ１２０Ｏ－和Ｃ１２０Ｏ２－中负电荷平均分布在两个碳笼上，而Ｏ的单电子自旋密度几乎为零，离子中两碳笼有较弱的相互作用，Ｃ１２０Ｏ２－的基态为三态．

The electronic structures of ions C 120 O - and C 120 O 2- of C 120 O were investigated with INDO series methods. The results suggested that the negative charge of C 120 O - and C 120 O 2- distributed equivalently over the two C 60 cages and there was a weak interaction between the two cages in those ions. The ground state of C 120 O 2- is triplet.