NH3（H2O）5氢键团簇的稳定结构

STABLE STRUCTURES OF HYDROGEN BONDING CLUSTUR： NH3 （ H2O ） 5

利用密度泛函方法（DFF／B3LYP）方法对经验势得到的NH3（H2O）5团簇初结构进行结构优化和频率计算，最终得到B3LYP／6—311＋＋G（d，p）水平上的20种稳定结构，再用Moiler-Plesset二级微扰方法（MP2）计算这些结构的能量并加以比较．还计算了这20种构型的结合能、电子亲和势和电离能，展示了一些相关方面的性质．

Density functional theory method（DFT/B3LYP） is employed to conduct the structural optimization and frequency calculation for initial configurations of the NH3 （H2O） 5 clusters. Finally 20 kinds of stable structures are acquired under the 6 - 311 ＋ ＋ G （ d, p） basis sets. Then we use Moller-Plesset second-order perturbation method（MP2） to calculate the energies of these structures and compare the results with DFT/B3LYP method. Additionally the binding energy, electron affinity and ionization energy are also computed to show some characters of relevant aspects.