摘要
运用从头计算法，在HF／6－31G水平上，求得4-甲醛-1-甲基-1-苯基环己硅烷的全优化几何构型和电子结构。将从头算结果与经典电子理论以及AM1和PM3半经验计算结果进行了比较和评估。
Ab initio calculations have been performed to obtain full optimized geometry and electronicstructure of 1-phenyl-1-methyl silacyclohexane carbaldehyde compound at HF/6-3lG level. Thecalculated results were compared with classical electronic theory and the results from AMl andPM3 calculations.
