无机络合物中离子—配位体键的力常数计算

FORCE CONSTANT CALCULATION OF ION-LIGAND BONDS IN THE INORGANIC COMPLEXES

应用经典的改良平均偶极子定向(IADO)法和间略微分重叠(INDO/2)分子轨道法计算了无机络合物中离子—配位体键的力常数。由经典IADO法以及INDO/2-MO法得到的结果与由振动光谱实验数据的结果很好地一致。这种一致性说明了经典IADO法以及INDO/2-MO法可以用于计算一些未知金属离子—配位体键振动光谱的力常数。

Force constants of transition metal ion-ligand bond calculated by means of the classical Improved Average Dipole Orientation(IADO)method and Intermediate Neglect of Differential Overlap (INDO/2-MO) method are presented. The results obtained from the IADO method as well as INDO/2-MO method agree well with those obtained vibrational spectroscopieexperimental data. The agreement of the force constants of IADO method and INDO/2-MO method indicate that these methods can calculate the force constants of unknown vibrational spectroscope of some metal ion-ligand.