XN(X=F,Cl,Br,I)系列物种的理论研究

Theoretical tudies on the ionization Potentials of XN(X=F,Cl,Br,I)

通过优化构型和计算电离能对XN(X=F,Cl,Br,I)系列化合物进行了详细深入的讨论.分别采用HF、B3LYP和MP2方法在STO-3G,3-21G,6-311++G(2df,pd)和SDB-aug-cc-PVTZ基组水平上对分子构型进行优化,通过与文献数据的比照,最后选出B3LYP/SDB-aug-cc-PVTZ计算结果与实验值符合得最好.采用外壳层格林函数方法(OVGF)和G2方法分别计算了分子的垂直电离能和绝热电离能.

By theoretical calculations on XN （X=F, Cl, Br, I） and comparison of different calculations we found that the best suitable method and basis sets,and we give quite good results in geometry optimization by B3LYP/ SDB-aug-cc-PVTZ, and in ionization potentials calculations, G2 method and OVGF method is good.