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Electron pairing and chemical bonds: Chemical bonds from the condition of minimum fluctuation of electron pair
Author(s) -
Ponec Robert
Publication year - 1998
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/(sici)1097-461x(1998)69:2<193::aid-qua7>3.0.co;2-q
Subject(s) - electron pair , pairing , chemical bond , atomic orbital , electron , transferability , chemistry , molecule , electron localization function , chemical physics , space (punctuation) , atomic physics , computational chemistry , physics , quantum mechanics , mathematics , computer science , superconductivity , statistics , organic chemistry , logit , operating system
The role of electron pairing in chemical bonding stressed by the Lewis electron‐pair model of the chemical bond is analyzed and discussed from the point of view of the proposal that chemical bonds are the regions of space populated roughly by two electrons and which at the same time exhibit low fluctuation of an electron pair. Based on this assumption, we have been able to introduce a new localization procedure, the output of which are just the orbitals (chemical bonds) satisfying the criterion of minimum pair fluctuation. It has been shown that these orbitals remarkably well display the most important attributes of chemical bonds, namely, the localization in the regions where classical bonds are expected and there is very high transferability from one molecule to another. The applicability of this procedure as a new means of the analysis and the visualization of the molecular structure is also discussed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 193–200, 1998