The structures of [Fe(H2O)m(OH)n]x(m+n=4;x=3+,2+,1+,0,1-) have been optimized by the Density Functional Theory(DFT) method at the B3PW91/6-31G(d,p) level. The geometric parameters,charge distribution and total energies of the complexes have been analyzed.

• 在B3PW91/6-31G(d,p)计算水平上,对铁离子配合物[Fe(H2O)m(OH)n]x(m+n=4;x=3+,2+,1+,0,1-)的5种可能构型进行优化计算,分析比较了优化结果的几何构型、电荷布居以及能量。