【摘要】 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-PtHL₂X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.更多还原

【Abstract】 In this paper we take account of the Fermi contact interactions not only between the s valence electrons and their respective nuclei, but also between the s valence electrons of platinum and the nucleus of hydrogen, the latter is called Fermi exchanging contact interaction. In the EHMO approximation, we have calculated the spin coupling constants between the platinum and hydrogen of the trans-PtHL₂X complexes with the finite perturbation theory. The calculated results are in consistent with the measured values.更多还原