卤化氢HX(X=F,Cl,Br,I)与C_2H_2相互作用本质的量子化学研究  

A theoretical study on the nature of HX (X=F,Cl,Br,I) and C_2H_2 interactions

作　　者：罗骏[1] 曾承露[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：《分子科学学报》2013年第4期337-342,共6页Journal of Molecular Science

摘　　要：在MP2水平上,采用全电子基组,对C2H2与HX(X=F,Cl,Br,I)相互作用进行了研究.构型优化同时进行频率验证,得到4个T型结构的稳定复合物,相互作用能在-12.761～-7.086kJ/mol之间.自然键轨道(NBO)与分子中的原子(AIM)理论分析表明,形成复合物分子间的电荷转移量都很少,最大仅为0.009a.u.,作用强度与氢键类似.对称性匹配微拢理论(SAPT)能量分解数据表明,对于C2H2…HX(X=F,Cl,Br,I)体系,从F到I,静电作用逐渐减弱,色散作用逐渐增强;相互作用能中对吸引能的贡献主要为静电能和色散能,二者之和占到80%以上,诱导能所占的比例很小,卤化氢与乙炔分子间相互作用的本质为静电作用和色散作用.The interactions of HX（X=F,Cl,Br,I） and C2H2 were investigated at the MP2 level by using all-electron basis sets.And four T-shaped stable complexes were obtained,their interaction energy between-12.761 and-7.086 kJ/mol.The natural bond orbital（NBO） and the Atoms in Molecules（AIM） analysis reveals that the intermolecular number of charge-transfer is negligible for these four complexes,the maximum is only 0.009 a.u.,and the bonds strength of these complexes is similar to hydrogen bonds.The symmetry adapted perturbation theory（SAPT） calculations were carried out to decompose the binding energy of these complexes into individual interaction energy components.The results show that the contribution electrostatic energies decrease and the dispersion energy increases on moving from HF to HI,both electrostatic and dispersive energies are over eighty percent of these interaction energies,and the induction energies are weaker.The nature of the HX（X=F,Cl,Br,I） and the C2H2 interactions is electrostatic and dispersive interaction.

关 键 词：分子间相互作用 卤化氢 乙炔 对称性匹配微扰理论 

分 类 号：O641[理学—物理化学]