| 无机络合物中离子—配位体键的力常数计算 |
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| 引用本文： | 周正宇,张见周.无机络合物中离子—配位体键的力常数计算[J].曲阜师范大学学报,1993,19(3):65-71. |
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| 作者姓名： | 周正宇 张见周 |
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| 作者单位： | [1]曲阜师范大学化学系 [2]杭州师范学院化学系 |
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| 基金项目： | 山东省教育委员会自然科学基金 |
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| 摘 要： | 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。
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| 关 键 词： | 力常数 离子－配位体键 配合物 无机络合物 |
FORCE CONSTANT CALCULATION OF ION-LIGAND BONDS IN THE INORGANIC COMPLEXES |
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| Abstract: | 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. |
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| Keywords: | force constant inner-sphere reorganization energy ion-ligand bonds |
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