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中文摘要：
在MP2水平上，用aug—cc—pVTZ基组对COCl2…NH3和COCl2…H2S体系进行几何优化和频率计算，同时使用Counterpoise技术进行BSSE校正，分别得到4个COCl2…NH3和2个COCl2…H2S无虚频的稳定结构：N（S）…C连接的构型（Ⅰ，Ⅱ，Ⅴ）和N（S）…Cl—C直线型连接的构型（Ⅲ，Ⅳ，Ⅵ）．第一类构型比第二类构型相互作用能更大、更稳定．在得到的6个稳定络合物中，络合物Ⅰ是最稳定的．
英文摘要：
By means of ab initio calculations of MP2/aug-cc-pvtz method, the optimized geometries and frequencies of the COCl2 ... NH3 and COCl2 ... H2S complexes are obtained. The basis set superposition error （BSSE） was also considered according to the counterpoise（CP） method proposed by Boys and Bernardi. Four stationary structures of COCl2...NH3 and two stationary structures of COCl2...H2S were found. The found stationary structures can be divided into two types. In complexes Ⅰ , Ⅱ, Ⅴ the monomer lies with N （S）...C contact. In complexes Ⅲ, Ⅳ, Ⅵ the monomer lies with almost linear N （S） ...Cl-C contact. The interaction energies of the first type are larger than the second type, so it＇s more stationary. Complex Ⅰ is the most stationary one in all of the six complexes.
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