从头计算理论预测:带有二级相互作用的双π-H键复合体H_2O…C_2H_4…H_2O的结构特征和氢键性质

An ab Initio Theoretical Prediction: Characteristic of Structure and Properties for A π - dihydrogen Bond Accompanied by two Secondary Interactions in the Complex H_2O…C_2H_4…H_2O

使用从头计算方法、以较大基组(aug—cc—pVDZ)和二级微扰理论[the second—order Mφller-Plesset perturbation theory(MP2)level]对乙烯-(H2O)2复合体H2O…C2H4…H2O的结构特征和氢键性质进行了研究．通过几何优化计算得到了C1对称的、振动频率为实频的H2O…C2H4…H2O的优化几何．复合体H2O… C2H4…H2O的结构中存在着双π-H键和π形氢键,双π-H键和π形氢键的键长分别为RH…C=C2．427 A和 RO…H 3．225 A．在CCSD(T)／aug—cc—pVDZ水平计算得到的H2O…C2H4…H2O的相互作用能是-3．88 kcal／mol．体系具有较大的电子相关效应-2．64 kcal／mol、68％,较大的电子相关效应增大了体系的相互作用能．

With the ab initio method, the Characteristic of structure and π - H bond property of the complex H2O…C2H4…H2O have been studied by the larger basis sets aug - cc - pVDZ and the second- order Mφller- Plesset perturbation theory （MP2） level. The C1 symmetrical stationary structures of complex H2O…C2H4…H2O with all real frequencies is obtained by the calculating of optimum geometry. The π-dihydrogen bond and the π- type hydrogen bond exist in the structure of complex H2O…C2H4…H2O. The π- dihydrogen bond and the π - type hydrogen bond lengths are respectively RH...c=c 2. 427 A and R O…H3. 225A. The interaction energy of H2O…C2H4…H2O is -3.88 kcal/mol at CCSD（T）/aug- cc- pVDZ level. The system H2O…C2H4…H2O has larger electric correlated effect - 2.64 kcal/mol, 68 % ,and the interaction energy is increased by electric correlated effect of system.