摘要
用Ab initio(6-31G**)计算了(H_2O)_2、(HF)_2、(NH_3)_2、H_2OHF、H_3NHF、H_3NH_2O、H_2OH_3N等氢键体系,讨论了氢键体系键结构的特性及其拓扑性质与键强度的关系,拉普拉斯量(▽~2ρ(r_c))与电子对伸展方向及氢键稳定方向的关系,以及氢键形成过程中的化学键变化。
The Ab initio (6-31G**) calculations on (H_2O)_2, (HF)2, (NH_3)_2, H_2OHF, H_3NHF,H_3NH_2O, H_2OH_3N hydrogen-bond system were carried out. According to the calculated results, the relationships of the topological property and characteristic with the strenth of hydrogen-bond, the Laplacian [-▽~2p(r_c)] with the extensional direction of lone-pair electron and the forming direction of hydrogen-bond are discussed. The changes of chemical bonds in the forming process of hydrogen-bond are also discussed.
基金
国家自然科学基金
