X-ALPHA-SW CALCULATIONS OF THE ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF WEAKLY COUPLED TRANSITION-METAL CLUSTERS - THE [CU2CL6]2- DIMERS
X-ALPHA-SW CALCULATIONS OF THE ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF WEAKLY COUPLED TRANSITION-METAL CLUSTERS - THE [CU2CL6]2- DIMERS
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DOI：
10.1021/ja00279a017
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发表时间：
1986-09-17
影响因子：
15
通讯作者：
GATTESCHI, D
中科院分区：
文献类型：
--
作者：
BENCINI, A;GATTESCHI, D
自洽场多重散射 Xa 模型已用于计算平面和伪四面体 [Cu2Cl6] 2 配合物的电子结构和磁耦合常数 J，目的是利用该模型的实际可能性来描述过渡金属多核配合物的光谱（电子和 EPR）和磁性。观察到的 J 随四面体畸变程度的变化已被定量再现。在本计算中，六氯二铜 (II) 配合物的电子光谱的 19 000-cm-1 特征特征被计算为氯到金属的电荷转移。轨道非简并态过渡金属离子之间的交换相互作用已在寡核和多核配合物中得到广泛研究。 1-4 这些相互作用产生了许多紧密排列的能级，赋予了分子不寻常的磁性，并引起了理论家和实验家的兴趣。两种类型的交互
The self consistent field multiple scattering Xa model has been used to calculate the electronic structure and the magnetic coupling constant, J, of planar and pseudotetrahedral [Cu2Cl6] 2-complexes with the aimof exploiting the actual possibilities of the model to describe the spectral (electronic and EPR) and magnetic properties of transition-metal polynuclear complexes. The observed variation of J with the degree of tetrahedral distortion has been quantitatively reproduced. The 19 000-cm-1 feature characteristicof the electronic spectra of hexachlorodicuprate (II) complexes is computed in the present calculations as a chlorine-to-metal charge transfer.The exchange interactions between transition-metal ions in orbitally nondegenerate states havebeen extensively studied in oligonuclear and polynuclear complexes. 1-4 These interactions generate manifolds of closely spaced levels which give the molecule unusual magnetic properties and have attracted the interest of both theoreticians and experimentalists. Two types of interactions