Magnetic circular dichroism of low symmetry cupric sites
Magnetic circular dichroism of low symmetry cupric sites
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低对称性铜位点的磁性圆二色性
DOI：
10.1063/1.448494
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发表时间：
1985
影响因子：
4.4
通讯作者：
A. S. Brill
中科院分区：
文献类型：
--
作者：
B. Gerstman;A. S. Brill
本文描述了铜离子在低对称性配位场中MCD的一般性质。在液氦温度下，由自旋轨道耦合产生的C项占主导地位如果激发态与基态的自旋轨道耦合与激发态之间的自旋轨道耦合相比可以忽略不计，那么跃迁的C值之和为零。因此，所有跃迁的C值之和不为零是由于与基态的自旋轨道耦合。这种净旋转偏移计算的混合轨道的“联合原子”模型的金属配体络合物的电子状态。从杂化原子轨道模型模拟的C项光谱说明MCD特征和低对称性铜位的性质之间的关系。
General properties of the MCD of cupric ions in ligand fields of low symmetry are described. C terms arising from spin‐orbit coupling are dominant at liquid helium temperatures If spin‐orbit coupling of the excited states to the ground state is negligible compared with spin‐orbit coupling of the excited states among themselves, then the C values for the transitions sum to zero. It follows that nonvanishing of the sum of the C values over all transitions is due to spin‐orbit coupling with the ground state. This net rotational offset is calculated for hybrid orbital ‘‘united atom’’ models of the electronic states of the metal–ligand complexes. Simulations of C term spectra from hybrid atomic orbital models illustrate relations between MCD features and properties of low symmetry cupric sites.