ESR中g因子的EHMO计算

CALCULATION OF g-FACTOR IN ERS WITH EHMO METHOD

本文在EHMO方法计算出顺磁分子的波函数和能级的基础上,忽略不同原子间AO重迭,并假定配对电子所占据的MO对G-张量无贡献,编制了计算顺磁分子g因子程序块,计算了吸附在催化剂表面上的顺磁离子及不同分子筛中形成的过渡金属络合物的g值,其计算结果能与实验数据较好地吻合,为从理论上计算g值提供了一种可行的方法。

The g-factors of paramagnetic molecules have been calculated by means of wave functions and energy levels obtained with EHMO, and a subprogram designd for computation of the G-tensor, The results are in agreement with the experimental data.