【摘要】 采用AM1方法对单、双、三硝基取代衍生物几何结构进行优化,用从头算含时Hartree-Fock方程计算硝基吡啶衍生物分子的电子光谱,并在此基础上结合完全态求和公式自编程序计算了这些分子的一阶超极化率.从理论上讨论了不同取代位置对一阶超极化率性质的影响,发现1,6-二硝基吡啶和3,4,5-三硝基吡啶的一阶超极化率响应最大,并从微观上给予了解释.更多还原

【Abstract】 The molecular equilibrium geometry was optimized by using the AM1. Then the electronic spectra were obtained by the time dependent Hartree-Fock equation. On the basis of those results and according to sum-over-states formula, the program for calculation the first hyperpolarisability was devised. The first hyperpolarisability properties of the different substituted position were discussed. The results show that 1,6-dinitryl pyridine and 3,4,5-trinitryl pyridine have larger first hyperpolarisability response. The calculated results were explained based on the electronic structures of the molecules.更多还原