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采用ａｈ ｉｎｉｔｉｏ ＨＦ及密度泛函（ＤＦＴ）Ｂ３ＬＹＰ方法对［Ｓｉ（Ｓ２Ｐｈ）ｎ］ｍ± （ｎ＝１～３）的稳定结构以及结合能进行系统的理论计算，分析了该配合物体系 稳定存在的可能性，并运用完全均衡校正法对基函数重叠误差（ＢＳＳＥ）进行了校 正，同时对配合物分子轨道进行了分析，为实验研究提供了有参考价值的理论结 果．
The stable structure and binding energy of [Si (S2Ph) n] m ± (n = 1 ~ 3) were systematically and theoretically calculated by ah initio HF and DFT B3LYP method. The stability of the complex system The BSSE was corrected by the method of complete equalization and the molecular orbital of the complex was also analyzed, which provided the theoretical results for the experimental study.