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.
出处
《河北师范大学学报（自然科学版）》
CAS
北大核心
2007年第1期56-59,63,共5页
Journal of Hebei Normal University：Natural Science
关键词
氨键
电离势
电子亲和势
结合能
hydrogen-bonds
ionization potential
electron affinite
binding energy
