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基于捕获力场潜能的模型和Bates提出的绝热不变性理论,采用改进了的平均偶极矩理论(IADO理论),我们计算了过渡金属离子—苯配合物之间的力常数及一系列内氛重组能,讨论了理论计算结果与实验结果之间差别的原因。结果表明该工作有效地改进了前人的工作,取得了与实验光谱标度数据一致的规律性,并与光发射实验结果吻合较好,它避免了因缺乏溶液中可信的振动光谱数据在内氛重组能计算上的困难,通过易得的离子和配体的物理量给出了一种简便的分析方法。
Based on the model of potential for capturing force field and the adiabatic invariance theory proposed by Bates and using the modified mean dipole moment theory (IADO theory), we calculated the force constants between transition metal-benzene complexes and a series of internal atmospheres Reorganization energy, discussed the reason for the difference between the theoretical calculation results and experimental results. The results show that this work effectively improves the work of predecessors and achieves a regularity consistent with the experimental spectral scale data, which is in good agreement with the experimental results of light emission. It avoids the lack of reliable vibrational spectroscopy data in solution Atmospheric recombination can be computationally difficult, and a simple analytical method is given by the readily available quantities of ions and ligands.