论文部分内容阅读
本文用EHMO-电荷自洽迭代方法及VOIP比较方法计算了不同氧化态下中心金属原子铬和锰的电荷值,计算结果与Pauling阐述的电中性原理一致。对电荷迭代方法作了改进,保证了收敛,节省了计算时间。提出了VOIP比较法,为非电荷自洽迭代的EHMO方法提供选择参数的依据。
In this paper, EHMO-charge self-consistent iterative method and VOIP comparison method were used to calculate the charge values of chromium and manganese in the central metal atoms under different oxidation states. The calculated results are consistent with Pauling’s description of the electroneutrality principle. The method of iterative charge has been improved to ensure the convergence and save the calculation time. A VOIP comparison method is proposed to provide the basis for selecting parameters for the EHMO method with self-consistent iterations.