The Effect of the Configuration Interaction on 10Dq in a Point Charge Model

[摘要] For the metal complex of d1 configuration with the octahedrally coordinated ligands, the crystal field parameter, 10Dq, is calculated from first principles within the framework of the crystal field theory. With the point charge model, the configuration interaction is introduced by use of the Shull-Lowdin functions. Through the Integral Hellmann-Feynman Theorem, the higher order effect is visualized. It is found that the higher order effect on 10Dq is about 50% of the first order effect. Since 3d function is angularly undistorted and radially equally distorted in Eg and T2g states, due to the octahedral potential, the calculated 10Dq is still the unique parameter for the splitting.

[学科分类] 化学（综合）