中文摘要：

用二阶微扰方法（MP2）优化了Zn（INA）2的基态几何结构,在此基础上,用单组态相互作用方法（CIS）计算得出Zn（INA）2及H2O分子影响下Zn（INA）2的最低能量吸收光谱.计算结果表明：Zn（INA）2的最低能量吸收光谱为319.6 nm,光谱属性主要为O（p）→Zn（p）轨道跃迁（LMCT）,并伴有O（p）→C（s,p）、O（p）→N（p）轨道跃迁（LLCT）;随着Zn与H2O间距的减小,Zn在空轨道中的成分减少,导致占据分子轨道与空分子轨道的能量间距加大、光谱能量升高,即光谱的波长减小.这表明Zn在配合物Zn（INA）2的发光中具有关键作用.

英文摘要：

The ground state of Zn（INA）2 is optimized by the MP2 method and on the basis of the MP2- optimized structure,the CIS method is employed to calculate the spectra of Zn（INA）2 and Zn（INA）2 with H20 effect. The results show that the calculated lowest-energy absorption of Zn（INA）2 is obtained at 319.6 nm,which mainly has the O（p）→Zn（p） （ligand to metal charge transfer, LMCT）,accompanied by O（p）→C（s, p） and O （p） → N （p） （ligand to ligand charge transfer, LLCT） ; while four Hz O approach Zn（INA）2 gradually, the Zn component of the unoccupied orbital is reduced, which makes the energy difference of occupied molecular orbital and unoccupied molecular orbital increase, and thus the spectral energy rises i. e. the wavelength of the spectrum decreases gradually. All these results indicate that Zn plays a key role in the luminescence.