electronegativity equalization
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Electronegativity equalization: taming an old problem with new tools

2020 ◽  
Vol 22 (40) ◽  
pp. 22880-22884
Author(s):  
J. Luis Casals-Sainz ◽  
E. Francisco ◽  
A. Martín Pendás
Keyword(s):  
Electronic Structure ◽  
Quantum System ◽  
Open Quantum System ◽  
Electronic Structure Calculations ◽  
Open Quantum ◽  
Electronegativity Equalization ◽  
Structure Calculations

Electronegativity equalization is examined after understanding an atom-in-a-molecule as an open quantum system, characterized by a variable fluctuating number of electrons whose average is set through charge-constrained electronic structure calculations.

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