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本文通过对具有O_h对称性的C_(32)和C_(32)H_(32)分子应用STO-3G基组从头计算的几何构型优化和HF计算结果的分析,讨论了它们的结构特性,分析了它们分子轨道之间的关系,讨论了C_(32)和C_(32)H_(32)的结构稳定性,指出C_(32)H_(32)可能是一种潜在的立体碳烷.
In this paper, the geometric configuration optimization and HF calculation results of de novo calculations of C_ (32) and C_ (32) H_ (32) molecules with O_h symmetry are discussed. Their structural properties are discussed. Their molecular orbital relationships were discussed. The structural stability of C_ (32) and C_ (32) H_ (32) was discussed. It was pointed out that C_ (32) H_ (32) may be a potential carbon atom.