SiX_n(X=H、F、Cl、Br、I;n≤4)基本性质的理论研究

Theory Studies on Property of SiHn and Its Haiogenides

用AMI方法全优化计算并研究了 32个标题物分子的基本性质 (前沿分子轨道能级、生成热等 ) .其生成热的计算值与实验值基本吻合 。

The AMI-SCF-MO was employed to calculate systematically the stable configuration,electronic structure,and some molecule properties (Heats of formation,E HOMO and E LOMO ,etc.)of 32 title copmounds at their optimized molecular geometries.The calculated heats of formation are in accord with literature values.The calculated results are discussed and analysed relating to the modern valence bond theory.