反夹心型和开灯笼型双核过渡金属配合物：化学键的电子应力张量理论研究
Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor
摘要：
利用电子应力张量研究了两类过渡金属配合物的电子结构，即反夹心型和开灯笼型。特别地，研究了由电子应力张量定义的能量密度所度量的键级b_e，并与传统的基于MO的键级进行了比较。我们还研究了在应力张量的最大本征值和相应的本征向量场中发现的模式，即“纺锤结构”和“伪纺锤结构”。对于反夹心型配合物，我们的键级b_e计算表明，V、Cr和Mn配合物中金属-苯键的相对强度为V > Cr > Mn，这与MO键级一致。对于开灯笼型配合物，我们发现基于能量密度的键序可以通过考虑轨道空间范围的“Lagrange面”上的能量密度的面积分来正确描述Cr-Cr和Mo-Mo键的相对强度。
英文摘要：
We study the electronic structure of two types of transition metal complexes, the inverted-sandwich-type and open-lantern-type, by the electronic stress tensor. In particular, the bond order b_e measured by the energy density which is defined from the electronic stress tensor is studied and compared with the conventional MO based bond order. We also examine the patterns found in the largest eigenvalue of the stress tensor and corresponding eigenvector field, the "spindle structure" and "pseudo-spindle structure". As for the inverted-sandwich-type complex, our bond order b_e calculation shows that relative strength of the metal-benzene bond among V, Cr and Mn complexes is V > Cr > Mn which is consistent with the MO based bond order. As for the open-lantern-type complex, we find that our energy density based bond order can properly describe the relative strength of Cr--Cr and Mo--Mo bonds by the surface integration of the energy density over the "Lagrange surface" which can take into account the spatial extent of the orbitals.
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