富勒烯C36及其衍生物C36H2n的量子化学研究

应用密度泛函B₃LYP方法和从头算(abinitio)HF方法,在3-21G理论水平上,对具有C_2v,D_2d,D_3h和D_6h对称性的四种C₃₆异构体以及在保持D_2d,D_3h和D_6h对称性条件下形成的不同氢化物进行了量子化学计算,研究了它们在不同量子态时的分子几何构型和电子结构.结果表明,电子相关效应在C₃₆簇化合物的电子结构中起着重要作用.它们最稳定的结构是C₃₆的³A_2u量子态D_6h异构体,而C₃₆的氢化物是在D_3h异构体的C₂位置等同碳原子上形成的¹A_1'量子态氢化物C₃₆H₁₂.

Studies of Quantum Chemistry on Fullerene C36 and Their Derivatives C36H2n

The molecular geometry and electronic structure of fullerene C₃₆ isomers with C_2v, D_2d, D_3h and D_6h symmetries and hydrofullerenes C₃₆H_2n of D_2d, D_3h and D_6h isomers with different quantum states are studied at the 3-21Glevel of the theory using density functional B3LYPand ab initio HFmethods. The results of calculations show that the effect of electronic correlation have an important influence. Their most stable structures are D_6h isomer with a quantum stae ³A_2u among C₃₆ and hydrofullerene C₃₆H₁₂ of D_3h isomer with a quantum state ¹A^1' adding hydrogen at C₂ position among C₃₆H_2n.