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本文综合论述旋轨耦合的产生和对络合物一些性质的影响。理论部分主要讨论旋轨耦合引起的谱项分裂和自由离子及络合物中旋轨耦合参数的计算。应用部份分三方面:解释第一过渡系金属络合物纯自旋公式μ_(efl)=(4S(S+1)~(1/2)计算出的磁矩与实验测定值的偏差。解释络合物吸收光谱的精细结构,旋轨耦合引起的不同自旋多重度之间的跃迁。从络合物旋轨耦合参数的减小来衡量络合物中化学键共价成份的多少。
In this paper, the generation of spin-orbit coupling and the influence on some properties of complex are discussed comprehensively. The theoretical part mainly discusses the spectral splitting caused by spin-orbit coupling and the calculation of spin-orbit coupling parameters in free ions and complexes. The application is divided into three parts: The first transition metal complex system to explain the pure spin μ_ (efl) = (4S (S +1) ~ (1/2) calculated magnetic moment deviation from the experimental determination. Explain the fine structure of complex absorption spectrum and the transition between different spin multiplicity caused by spin-orbit coupling.Determine the amount of chemical bond covalent component in complex by decreasing the coupling parameter of complex spin-orbit.