期刊
JOURNAL OF MOLECULAR MODELING
卷 13, 期 6-7, 页码 651-663出版社
SPRINGER
DOI: 10.1007/s00894-007-0215-6
关键词
bond line; bond order; energy density; interaction energy; lagrange point; reactivity; reactivity indices; regional chemical potential
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.
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