PARAMAGNETIC PROPERTIES OF UNSYMMETRICAL TRANSITION-METAL COMPLEXES
PARAMAGNETIC PROPERTIES OF UNSYMMETRICAL TRANSITION-METAL COMPLEXES
复制标题
DOI：
10.1039/dt9750002443
复制
发表时间：
1975-01-01
期刊：
影响因子：
--
通讯作者：
MCMEEKING, RF
中科院分区：
文献类型：
--
作者：
GERLOCH, M;MCMEEKING, RF
一个模型和程序描述允许计算光学和e.s.r.对于选择为与任何几何形状的分子相关的自由离子项和/或状态的任何基础，pn、dn或fn电子系统的光谱和磁化率。配位场在角度重叠模型内被参数化。描述了计算分子的磁化率和g值的方法，这些分子的对称性不预先确定其主要分子性质的取向。
A model and procedures are described which permit the calculation of optical and e.s.r. spectra and magnetic susceptibilities of pn, dn, or fn electron systems for any basis chosen as free-ion terms and/or states relating to a molecule of any geometry. Ligand fields are parameterized within the angular-overlap model. Methods are described for calculating magnetic susceptibilities and g values in molecules whose symmetries do not predetermine the orientation of their principal molecular properties.