论卤素分子X_2(X=F,Cl,Br,I)与C_2H_2相互作用的性质  

On the Nature of Interactions between Halogen Molecule X_2(X = F,Cl,Br,I) and C_2H_2

作　　者：罗骏[1] 李晓凤[1] 刘康莲[1] 

机构地区：[1]黔南民族师范学院化学与化工系,贵州都匀558000

出　　处：《黔南民族师范学院学报》2015年第4期92-96,105,共6页Journal of Qiannan Normal University for Nationalities

摘　　要：在MP2理论水平,采用全电子基组,对X2（X=F,Cl,Br,I）与C2H2相互作用进行了研究。得到四个结构属C2v点群的稳定复合物,相互作用能在–1.932k J/mol至–10.794 k J/mol之间,从F2到I2依次增大。电荷分析显示,形成复合物分子间的电荷转移都很少,最大仅为0.0152a.u.,相互作用强度与弱氢键类似;相互作用能中静电能占主导,占50%以上,其次为色散能,在30%~40%之间,诱导能所占的比例最小。With all-electron basis sets, this paper investigates the interactions between X2 （ X = F, C1, Br, I） and C2H2 at the MP2 level. Four stable complexes with C2v point group are obtained, and their interactions energy between -1. 9317 kJ/mol and -10. 7935 kJ/mol gradually increases from F2 to 12. Through analyzing the electric charge, the results demonstrate that the charge which forms the molecu- lar of complexes transfer little energy with the maximum value only 0. 0152a. u. , and the strength of interaction is similar to hydrogen. In the interaction, static electricity can play the key role accounting for more than 50%, and dispersion energy ranks second with its account between 30% and 40%, thus, the accounting ratio of induced energy is very low.

关 键 词：分子间相互作用 卤素 乙炔 对称性匹配微扰理论 

分 类 号：O641.3[理学—物理化学]