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The electron delocalization range in stretched bonds
Author(s) -
Mehmood Arshad,
Janesko Benjamin G.
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25225
Subject(s) - delocalized electron , electron delocalization , covalent bond , range (aeronautics) , particle (ecology) , chemical bond , electron localization function , chemistry , electron , molecular physics , chemical physics , matrix (chemical analysis) , function (biology) , electron density , computational chemistry , physics , materials science , quantum mechanics , organic chemistry , oceanography , chromatography , evolutionary biology , composite material , biology , geology
The electron delocalization range function EDR(r → , d ) (Janesko et al., J. Chem. Phys . 2014, 141, 144104) quantifies the width of the one‐particle density matrix about pointr → , 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.