期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 116, 期 23, 页码 1783-1795出版社
WILEY
DOI: 10.1002/qua.25225
关键词
bond dissociation; correlation; delocalization
类别
资金
- Texas Christian University
The electron delocalization range function EDR((r) over right arrow ,d) (Janesko et al., J. Chem. Phys. 2014, 141, 144104) quantifies the width of the one-particle density matrix about point (r) over right arrow, measuring aspects of delocalization. Here, we explore the EDR in stretched and compressed chemical bonds. The EDR illustrates how compressing chemical bonds localizes the one-particle density matrix about the reference point, and captures aspects of fractional occupancy, and left-right correlation in stretched covalent bonds.
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