高等学校化学学报

高等学校化学学报

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COCl2…NH3和COCl2…H2S体系的理论研究

吴功兵, 于健康, 吴迪, 孙家锺   

  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
  • 收稿日期:2005-11-19 修回日期:1900-01-01 出版日期:2006-11-10 发布日期:2006-11-10
  • 通讯作者: 吴迪

Theoretical Study on the COCl2…NH3 and COCl2…H2S Complexes

WU Gong-Bing, YU Jian-Kang, WU Di, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2005-11-19 Revised:1900-01-01 Online:2006-11-10 Published:2006-11-10
  • Contact: WU Di

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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.

关键词: 从头计算, 络合物, 弱相互作用, BSSE

Abstract: 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.

Key words: Ab inito calculation, Complex, Weak interactions, Basis Set Superposition Error(BSSE)

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