【摘要】 建立了三角对称d³络合物零场分裂的双自旋-轨道耦合参数模型,它包括了经典晶场模型的零场分裂公式所忽略的配体贡献D（ζ_p）以及配体与中心离子相互耦合贡献D（ζ_d,ζ_p）的两部份;讨论了在不同的ζ_p,ζ_d及λ_r的情况下D（ζ_p）及D（ζ_d,ζ_p）的相对大小;指出了在ζ_p.及λ_r较大的情况下双自旋-轨道（so）耦合参数模型才能给出合理的结果;作为该模型的应用,计算了VCl₂和VBr₂的零场分裂,验证了D（ζ_p）对VBr₂的零场分裂是不可忽略的,并给出了与实验一致的结果.更多还原

【Abstract】 This paper presents a two spin-orbit coupling parameter model for the zero-field splitting of d3 cluster with trignal symmetry. Two parts D(ζp) and D(ζd,ζp), which are neglected in the classical crystal field model, are included in this model, where the D(ζp) is the contribution from the ligand and the D(ζd,ζp) is the contribution from both the ligand and the central metal ion. The magnitude of D(ζd) and D(ζd,ζp) with different ζd,ζp and λr are discussed. The result shows that the calculation of zero field splitting must use the two spin-orbit coupling parameter model in the case of large ζp and large λr. Using this model, the zero field splitting of VC12 and VBr2 are calculated. The calculated result is in agreement with the experiment and shows that D(ζp) can not be neglected for the zero field splitting in VBr2.更多还原