中文摘要：

用二阶微扰方法（MP 2）与单组态相互作用方法（CIS）分别优化了NH2ZnNC5H4C5NH5的基态和激发态的几何结构,并计算得出其吸收与发射光谱.结果表明：NH2ZnNC5H4C5NH5的最低能量吸收光谱为351.7nm,具有C→Zn（LMCT）、C→N（LLCT）电荷转移属性;NH2ZnNC5H4C5NH5的最低能量荧光发射光谱为758.1nm,本质为Zn→C电荷转移（MLCT）参与下的LUMO→HOMO轨道跃迁.在吸收与发射光谱过程中,Zn对配合物的发光都起着重要的作用.

英文摘要：

The ground and excited structures of NH2ZnNC5H4C5NH5 are fully optimized by using the MP2 method and CIS method,respectively.The lowest-energy absorb and emission spectra are calculated by using the CIS method at 351.7 nm and 758.1 nm,respectively.The lowest-energy absorb of NH2ZnNC5H4C5NH5 is attributed to C→Zn charge transfer（LMCT）,accompanied by C→N transition character（LLCT）,and the lowest-energy emission of NH2ZnNC5H4C5NH5 has the nature of LUMO→HOMO transition with Zn→C charge character（MLCT）.In the luminescence of Zn aryl complex,Zn play a key role.