Density functionals from models of the electronic charge density

1981 ◽  
pp. 364-372 ◽  
Author(s):  
Jaime Keller ◽  
Cristina Keller ◽  
Carlos Amador
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Density Functionals ◽  
Electronic Charge Density

Electronic charge density and bonding in two NiAs‐type solids: TiS and VS

1982 ◽  
Vol 76 (8) ◽  
pp. 4080-4088 ◽  
Author(s):  
Jan Nakahara ◽  
Hugo Franzen ◽  
David K. Misemer
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Nias Type

The effect of electron-pair donor solvents on methylene reactivity

1987 ◽  
Vol 65 (12) ◽  
pp. 2774-2778 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch ◽  
Antonio Oliva ◽  
Juan Bertrán
Keyword(s):  
Water Molecule ◽  
Charge Density ◽  
Electron Pair ◽  
Reaction Coordinate ◽  
Basis Set ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Donor Solvent ◽  
Solvation Parameters ◽  
Split Valence

The effect of electron pair donor solvents on methylene reactivity has been theoretically studied by means of abinitio methods, using the split valence 3-21G basis set. The calculations have been done on the well-known methylene addition to ethylene, taking one water molecule in order to represent the donor solvent. We have shown that the process takes place via the formation of a reversible complex between water and methylene, the formation of this complex permitting to explain the experimentally observed decrease of methylene's electrophilicity. The analysis of the variation of the electronic charge density and of the solvation parameters along the reaction coordinate have also allowed to interpret the reaction in terms of the transfer of an electrophile (methylene) from a nucleophile (water) to another nucleophile (ethylene).

Halogen Bonds Involved in Copper(I) Complexes: A Study Based on the Electronic Charge Density

2017 ◽  
Vol 2017 (20) ◽  
pp. 2723-2726 ◽  
Author(s):  
Mohammad Piltan ◽  
Kaveh Farshadfar ◽  
S. Mark Roe
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Halogen Bonds ◽  
Electronic Charge Density

Electronic Charge Density Analysis of Li-Doped Polyacetylene: Molecular vs Periodic Descriptions and Nature of Li-to-Chain Bonding

2013 ◽  
Vol 117 (2) ◽  
pp. 725-730 ◽  
Author(s):  
Minhhuy Hô ◽  
Alejandra M. Navarrete-López ◽  
Claudio M. Zicovich-Wilson ◽  
Alejandro Ramírez-Solís
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Density Analysis
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