【摘要】 本文未采用任何可调参量实验拟合的方法,直接得出含Trees改正在内的C_2v对称d⁴（d⁶）电子组态的哈密顿矩阵元。从理论上解决了计算凡具有这种性质离子的晶场吸收光谱,确又避免了结果的任意性。更多还原

【Abstract】 Hamiltonian matrix elements with trees correction are derived, which can be used to calculate the crystal field spectra for the d⁴（d⁶） electron configuration with C_2v symmetry. The values of matrix elements can be calculated from the crystal structure data by using both point-charge model and Zhao’s SCF d-orbit（1983）. The calculation is different from the many-parameter fitting method currently used. The new method may be used to calculate the crystal spectra theoretically based on the data of crystal structure. By this method, there is no adjust parameter under the point-ion approximation.更多还原