Anisotropic valence \ core x-ray fluorescence from a single crystal: Experimental results and density functional calculations
Anisotropic valence \ core x-ray fluorescence from a single crystal: Experimental results and density functional calculations
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单晶各向异性价核心X射线荧光：实验结果和密度泛函计算
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
J. Bendix
中科院分区：
文献类型：
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作者：
U. Bergmann;J. Bendix
从化合物@ Rh ~ en !的单晶向不同方向发射的高分辨率x射线荧光光谱已被记录下来。Mn ~ N ！~ cn ！5 # (cid:149) h2o光谱用密度泛函理论~ DFT进行了比较解释。电子结构计算。kb9线沿Mn-N轴强烈极化，可以看作是N(2s) ！Mn（1s）跃迁，角依赖性在偶极近似中被理解。所谓的kb2,5区域有许多贡献，但主要是Mn（4p）和C(2s) ！Mn（1s）跃迁。在1ev范围内，跃迁能分裂与计算得到的已占分子轨道一致。计算出的相对转移概率再现了实验观察到的趋势。©2002美国物理学会。@ doi: 10.1063/1.1419062 #
High resolution x-ray fluorescence spectra have been recorded for emission in different directions from a single crystal of the compound @ Rh ~ en ! 3 #@ Mn ~ N !~ CN ! 5 # (cid:149) H 2 O. The spectra are interpreted by comparison with density functional theory ~ DFT ! electronic structure calculations. The K b 9 line, which is strongly polarized along the Mn–N axis, can be viewed as an N(2 s ) ! Mn(1 s ) transition, and the angular dependence is understood within the dipole approximation. The so-called K b 2,5 region has numerous contributions but is dominated by Mn(4 p ) and C(2 s ) ! Mn(1 s ) transitions. Transition energy splittings are found in agreement with those of calculated occupied molecular orbitals to within 1 eV. Computed relative transition probabilities reproduce experimentally observed trends. © 2002 American Institute of Physics. @ DOI: 10.1063/1.1419062 #