3d^4组态离子在斜方对称下的完全能量矩阵与基态零场分裂的理论研究  

The complete energy matrix for 3d^4 configuration ion in rhombic symmetry and the theory study of the ground state splitting

作　　者：杨桃芬[1] 邝小渝[1] 李喆[1] 

机构地区：[1]四川大学原子与分子物理研究所,成都610065

出　　处：《四川大学学报（自然科学版）》2009年第3期713-717,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(10774103)

摘　　要：基于3d^4组态空间完备基,采用Slater波函数方法,构造了能描述分子斜方对称的210×210完全能量矩阵。通过对角化理论计算并结合EPR理论,研究了晶体场为四角对称以及斜方对称时基态零场分裂能量随分子单一键长变化的规律,结果表明单一键长的改变对基态能量的分裂有明显的影响。Adopting the method of Slater wave functions, the 210×210 complete energy matrix for 3d^4 configuration ion in rhombic symmetry has been established on basis of the complete dimensional basis. The ground state splitting energy has been studied with the change of the molecular single bond length in tetragonal symmetry and rhombic symmetry by diagonalizing the complete energy matrix and combining the EPR theory. The results show that the influence is obvious for the change of the single bond length to the splitting of the ground state engrgy.

关 键 词：3d^4离子 斜方对称 零场分裂 完全能量矩阵 

分 类 号：O433[机械工程—光学工程] O737[理学—光学]