Szarek Paweł, Tachibana Akitomo
Department of Micro Engineering, Kyoto University, Kyoto, 606-8501, Japan.
J Mol Model. 2007 Jul;13(6-7):651-63. doi: 10.1007/s00894-007-0215-6. Epub 2007 May 30.
How the mode of bonding affects stability and reactivity of molecule on the frame of nonrelativistic limit of the rigged quantum electrodynamics using new indices for description of bond properties related to bond orders have been characterized here. These indices are in close relation with tensorial interpretation of bond that among others allows discriminating covalent bonds using spindle structure concept. The real three-dimensional space representation of new interaction energy density utilized in this study contribute to better understanding of interaction phenomena between atoms and molecules. The differences in reactivity and stabilities of molecules have their root in the redistribution of interaction energy density.
在非相对论极限的装配量子电动力学框架下，利用与键级相关的键性质描述新指标，研究了键合模式如何影响分子的稳定性和反应性。这些指标与键的张量解释密切相关，其中包括利用纺锤体结构概念区分共价键。本研究中使用的新相互作用能量密度的真实三维空间表示有助于更好地理解原子与分子之间的相互作用现象。分子反应性和稳定性的差异源于相互作用能量密度的重新分布。
