氨水团簇(H_2O)_n(NH_3)_m的稳定结构  

Ab Initio Study on(H_2O)_n(NH_3)_m Hydrogen-bonded Clusters

作　　者：单联磊[1] 胡维军[1] 

机构地区：[1]山东师范大学物理与电子科学学院,山东济南250014

出　　处：《河北师范大学学报（自然科学版）》2007年第1期56-59,63,共5页Journal of Hebei Normal University：Natural Science

摘　　要：利用Hartree Fock方法对氨水团簇(H2O)n(NH3)m(m+n=6)的一些可能构型进行了结构优化和频率分析;进一步用MP2方法计算了这些优化结构的能量和结合能.通过构型体系能量和结合能的比较,得到了这些团簇的最稳定结构;在此基础上还计算了这些团簇的电离势、电子亲和势,对(H2O)n(NH3)m团簇体系的结构和性质的进一步研究是有益的.Extensive ab initio calculations have been performed by using the 6-31G（d） basis sets at HF and Mp2 level for several possible structures of （H2O）, （NH3）m（ rn ＋ n = 6） clusters. The structures of these clusters are optimized at HF level, and the energies of the clusters at Mp2 level are calculated. The most stable geometries of these clusters by comparing their total energy and binding energy are obtained. Furthermore, the electron affinities, ionization potentials of the clusters on the basis of above optimized geometries are calculated.

关 键 词：氨键 电离势 电子亲和势 结合能 

分 类 号：O641[理学—物理化学] O561[理学—化学]