碳笼烯C_（32）和碳笼烷C_（32）H_（32）的量子化学研究

The Quantum-Chemical Study on Carbon Clusters C32 and C32H32

用量子化学计算方法ＭＮＣＯ和ＡＭ１研究了具有Ｏｈ对称性的碳笼烯Ｃ３２和碳笼烷Ｃ３２Ｈ３２的几何结构和电子结构及其稳定性，并在ＡＭ１水平下，讨论Ｃ３２的基态性质和分子振动．

The optimization geometry and corresponding energy properties for Cn and CnHn,n=8,24 and 32, with restriction of Oh symmetry configuration were calculated by means of MNDO method,showing C32 with certain stability. The full optimization geometry and its πbond distribution for C32 were studied by AM1 calculation and Boys localization method. The calculated results for states with S=0 and S=1 using the configuration interaction method.The calculated vibrational-mode and frequency for C32 were also discussed at AM1 level