COCl_2…NH_3和COCl_2…H_2S体系的理论研究  

Theoretical Study on the COCl_(2)…NH_(3) and COCl_(2)…H_(2)S Complexes

作　　者：吴功兵[1] 于健康[1] 吴迪[1] 孙家锺[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023

出　　处：《高等学校化学学报》2006年第11期2171-2174,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20503010;20573043)资助

摘　　要：在MP2水平上,用aug-cc-pVTZ基组对COC l2…NH3和COC l2…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COC l2…NH3和2个COC l2…H2S无虚频的稳定结构:N(S)…C连接的构型(Ⅰ,Ⅱ,Ⅴ)和N(S)…C—lC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.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.

关 键 词：从头计算 络合物 弱相互作用 BSSE 

分 类 号：O641[理学—物理化学]