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中文摘要：
通过全局结构搜索，在CCSD（T）／aug-cc-pVTZ＆CEP-121G／／B3LYP／6-311＋G（d）＆LANL2DZ水平上（其中CEP－121G和LANL2DZ用于Sn和Ph原子），构建了XAl4-（X=Sn，Pb）的异构化势能面，对于X=Si，Ge体系，平面四配位X异构体明显是体系的全局极小，但对于X=Sn，Pb而言，除了平面四配位X异构体外，还存在一个几乎与其等能量但未被关注的金字塔形结构．此外，从X=Si和Ge到X=Sn和Ph，体系势能面变得更为平滑．本文不但进一步检验了平面化学中的17价电子规则，也阐明了中心原子的取代效应对平面四配位结构稳定性的重要影响．
英文摘要：
The isomerization potential energy surface of XAI4- （X = Sn, Pb ） at the CCSD （T）/aug-cc- pVTZ＆CEP-121G//B3LYP/6-311 ＋G（d） ＆LANL2DZ level（ CEP-121G and LANL2DZ for Sn, Pb only） was constructed by means of the global isomeric search method. The results show that for X = Si/Ge, the planar tetra-coordinate X structure is the global isomer. Yet, for X=Sn/Pb, in addition to the planar tetra-coordinate X isomer, a ＂pyramidal＂ structure lies almost isoenergetic. Morevoer, from X = Si/Ge to X = Sn/Pb, the po- tential energy surface becomes smoother. The present work not only provides new clues to the 17 valence elec- tron rule in the planar chemistry, but demonstrates that the doping at the X-site would have significant influ- ence on the stability of the planar tetra-coordinate structure.
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