NH_3(H_2O)_2氢键团簇稳定结构的理论研究

A THEORETICAL INVESTIGATION ON STABLE STRUCTURE OF HYDROGEN BONDING CLUSTERSOF NH_3(H_2O)_2

利用经验势与abinitio理论相结合的方法寻找团簇NH3(H2O)2的稳定结构.对由经验势所得的14个初始结构,进一步用HF、DFT和MP2理论,采用6-31+G(d,p)基组对它们进行几何优化,并在HF、DFT和MP2理论水平下用6-311++G(2d,2p)基组对优化后得到的6种结构进行能量计算、频率分析,得到6种低能量的稳定结构.

A number of stabilized structures of NH3 （HE O）2cluster have been identified by ab initio theory and experiential potential. Structures obtained by experiential potential were checked and refined using standard geometry optimizations at the HF,DFT and MP2 levels with the 6 - 31 ＋ G（d,p） basis set, energies and frequency analyses were performed at the HF,DFT and MP2 levels with the 6- 311 ＋ G（2d,2p） basis set. Six lowlying energy structures were obtained in the end.