Electron density functional method for molecular system calculations

1982 ◽  
Vol 22 (5) ◽  
pp. 670-674 ◽  
Author(s):  
G. V. Gadiyak ◽  
Yu. N. Morokov ◽  
A. G. Mukhachev ◽  
S. V. Chernov
Keyword(s):  
Electron Density ◽  
Density Functional ◽  
Molecular System ◽  
Density Functional Method ◽  
Functional Method

scholarly journals Metal–Metal and Metal–Ligand Bonding in Trinuclear Vinylidene Rhenium-Iron-Platinum Complex Studied by Topological Analysis of Electron Density

2020 ◽  
pp. 553-564
Author(s):  
Aleksey M. Shor ◽  
Svetlana S. Laletina ◽  
Anatoly I. Rubaylo ◽  
Elena A. Ivanova-Shor
Keyword(s):  
Electron Density ◽  
Density Functional ◽  
Topological Analysis ◽  
Density Functional Method ◽  
Platinum Complex ◽  
Functional Method ◽  
Iron Platinum ◽  
Metal Atoms ◽  
Metal Metal ◽  
Metal Ligand

Metal–metal and metal–ligand bonding in vinylidene ReFePt complex was studied by density functional method and topological analysis of electron density. Topological analysis did not found direct bonding between the metal atoms pointing to indirect metal–metal interaction mediated via the bridging vinylidene ligand. At the same time, the delocalization index δ(Fe,Pt) reveals the strong Fe–Pt interaction that allows for supposing a chemical bonding between these atoms

Multiparticle interatiomic interaction potentials for alloys using the model electron density functional method

1996 ◽  
Vol 39 (4) ◽  
pp. 367-374
Author(s):  
K. V. Tsai ◽  
V. M. Kuznetsov ◽  
P. P. Kaminskii ◽  
T. É. Turkebaev ◽  
S. A. Zambarnyi
Keyword(s):  
Electron Density ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Interaction Potentials
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