固氮研究工作的深入引起人们对分子氮活化的强烈兴趣。近几年来,国内外许多作者采用不同方法对分子氮络合物进行了量子化学计算,取得不少进展。我们在Fe-H电子结构计算的基础上,采用电荷、构型自洽的半经验推广休克尔方法对FeN_2和HFeN_2络合物进 Nitrogen research work has aroused intense interest in molecular nitrogen activation. In recent years, many authors at home and abroad have made quantum chemical calculations of molecular nitrogen complexes using different methods and made a lot of progress. Based on the calculation of Fe-H electronic structure, we adopt the semi-exponential promotion of the Hickel method with charge and configuration conformation to the FeN 2 and HFeN 2 complexes