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在计算两个核之间的自旋偶合常数时,一般只考虑两个核与各自的s价电子的Fermi接触相互作用.这种近似处理不能解释反式-PtHL_2X配合物的Pt—H偶合常数.本文考虑到铂原子的6s价轨道在氢核处有较大的数值,除考虑核与各自的s价电子的Fermi接触相互作用之外,引入铂的6s价电子与氢核的Fermi接触相互作用,称为Fermi交换接触相互作用.在有限微扰理论和EHMO近似下,计算了上述配合物的铂氢偶合常数,得到与实验值一致的结果.
In calculating the spin coupling constants between two nuclei, only Fermi contact interactions between two nuclei and their s-valent valence electrons are generally considered. This approximation does not explain the Pt-H coupling constants of the trans-PtHL_2X complex In this paper, considering that the 6s valence orbital of platinum atom has a large value at the hydrogen nucleus, in addition to considering the Fermi contact interaction between the nucleus and the respective s valence electron, the Fermi contact of the 6s valence electron and the hydrogen nucleus of platinum is introduced into each other Which is called the Fermi exchange contact interaction.According to the finite perturbation theory and the EHMO approximation, the platinum-hydrogen coupling constants of the above complexes are calculated and the experimental results agree with each other.