轴对称晶场中d3离子激发态对4A2基态自旋哈密顿参量的影响

采用完全对角化方法，讨论了三角对称和四角对称下d³离子自旋二重态和自旋四重态对基态⁴A₂(⁴F)自旋哈密顿(SH)参量(包括零场分裂(ZFS)和g因子)的影响机理. 并对影响基态SH参量的四种机理(SO机理，SS机理，SOO机理和SO-SS-SOO联合机理)进行了分析. 结果表明，自旋二重态与四重态对d³离子基态零场分裂都具有重要贡献；而基态g因子主要由四重态决定，二重态对g因子贡献很小. 此外，发现SS机理和SOO机理对基态EPR参量的贡献主要由四重态决定，二重态的影响很小.

Effects of excited states for d3 ions on spin-Hamiltonian parameters of the ground state 4A2 in axial-symmetrical crystal field

The mechanism of influence of the spin quartets and doublets of d³ ion on the spin-Hamiltonian (SH) parameters(including zero-field splitting(ZFS) and g-factors)of the ground state ⁴A₂(⁴F) is discussed in terms of complete diagonalization method(CDM) under trigonal symmetry and tetragonal symmetry. And these microcosmic mechanisms, including SO mechanism, SS mechanism, SOO mechanism, SO-SS-SOO combined mechanism have been analyzed. It is found that (1) the contributions to ZFS parameter from the spin quartets and doublets are all important; (2) the contributions to the g-factors of the ground state from the spin quartets are predominant, whereas the contributions from spin doublets are slight. In addition, it is shown that SS mechanism and SOO mechanism are determined by spin quartets in SH parameters calculation.