理论研究气相中NH_4^+(H_2O)_n(n=1~6)簇合物的结构特征

Theoretical Studies on Structural Characteristics of NH_4^+(H_2O)_n(n=1~6) Clusters in the Gas Phase

利用密度泛函理论中B3LYP方法,6-31G(d,p)基组对NH4+(H2O)n(n=1~6)簇合物进行几何优化,得到了稳定结构.本论文分析了NH4+(H2O)n(n=1~6)簇合物的稳定结构,发现NH4+与H2O以线性氢键结合成的簇合物结构最稳定,其次是二叉结构,再次是三叉结构.

NH4^＋ （H2O）n （n= 1-6） clustersare optimized under the B3LYP/6-31G（d, p） theoretical level of the density functional theory, obtaining their stationary structures. In this paper analyzing stationary structures of NH4^＋ （H2O）n（n=1-6） clusters, it is found that the first stationary structure is linear hydrogen bonding NH4^＋ with H2O in clusters, the second is bifurcated structure, the third is trifurcated structure.