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本文采用了自旋极化MS-X_α方法,计算了铬离子(CrO_4)~(5-)的电子结构,给出了单电子本征值、本征函数和自旋极化分裂.用过渡态理论确定了基态组态,计算了部分光学跃迁和电荷转移跃迁的能量,并研究了配位体距离的影响.
In this paper, the spin-polarized MS-X_α method has been used to calculate the electronic structure of chromium (CrO_4) ~ (5-), single eigenvalues, eigenfunctions and spin polarization splitting have been given. The theory determines the configuration of the ground state, calculates the energy of some optical transitions and charge transfer transitions, and studies the effect of the ligand distance.