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在B3LYP/6-311++G**水平上得到C2H6.(H2O)2复合物势能面上四种稳定构型。在相同基组下经MP2电子相关能和基组叠加误差(BSSE)进行单点能量校正,求得单体间相互作用能的大小。结果发现:四种稳定构型都通过CH…O氢键而形成,相应σ(CH)键都出现了较小的收缩,导致伸缩振动发生蓝移,在最稳定的复合物Comp lex2和Comp lex3中,H2O(A)分子的一个H原子与C2H6的两个H原子相对距离较短,并且具有最大的总相互作用能和两个单体AC分子间相互作用能,这说明三个氢原子间存在着较强的相互作用,并对分子的稳定性起着重要作用.
At B3LYP / 6-311 ++ G ** level, four stable configurations on the potential surface of C2H6. (H2O) 2 complex were obtained. Under the same basis set, the single-point energy of MP2 electron-dependent energy and base-set superposition error (BSSE) was used to calculate the size of the interaction energy between monomers. The results show that all the four stable structures are formed by CH ... O hydrogen bonds, and the corresponding σ (CH) bonds show smaller shrinkage, resulting in the blue shift of stretching vibration. In the most stable complexes, Comp lex2 and Comp lex3 , A relatively short distance between one H atom of H2O (A) molecule and two H atoms of C2H6 and the largest total interaction energy and the interaction energy between two monomer AC molecules suggest that the interaction between the three hydrogen atoms There is a strong interaction and plays an important role in the stability of the molecule.