负电水氨混合团簇[ （NH3）2（H2O）4]-的DFT研究  

THE IVESTIGATION OF ELECTRONEGATIVE WATER- AMMONIA MIXED CLUSTER [ （ NH3 ）2 （ H2O ）4 ]- BY DFT

作　　者：朱磊[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,济南250014

出　　处：《山东师范大学学报（自然科学版）》2012年第1期62-66,共5页Journal of Shandong Normal University(Natural Science)

摘　　要：采用DFT/BLYP理论方法和添加额外弥散函数的基组6-31（3＋）（1＋）G＊＊对包含一个额外电子的[（NH3）2（H2O）4]-团簇进行了结构优化和频率分析.计算了[（NH3）2（H2O）4]-的结合能,振动谱和偶极矩,对电子的束缚方式和电子分布区域也进行了分析.为了比较,还用相同方法对中性团簇（NH3）2（H2O）4进行了计算,进而研究了负电与中性团簇的联系与区别.We conduct the structural optimization and frequency calculation for one added electron cluster E （NH3）2 （H20）4 ]- by the theory method of DFT/BLYP and the basis group with the dispersion function. The binding energy, vibration spectrum and dipole moment are calculated, also the binding fashion and the distribution area of electron are analysed. For the sake of contrast, the neutral cluster （NH3 ）2 （H2O）4 by the same method is calculated, and then the relation and difference between negative and neutral clusters are investigated.

关 键 词：氨水团簇 负电性 氢键 DFT 振动谱 

分 类 号：O641[理学—物理化学]