A new way of studying chemical reactions: a hand-in-hand URVA and QTAIM approach

2019 ◽  
Vol 21 (27) ◽  
pp. 15007-15018 ◽  
Author(s):  
Sadisha Nanayakkara ◽  
Elfi Kraka
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Quantum Chemical ◽  
Energy Electron ◽  
Chemical Energy ◽  
Bond Breaking

The first combined quantum chemical energy-electron density description of bond breaking/forming events using URVA and QTAIM.

Topological aspects of chemical reactivity. Valency changes in the course of chemical reactions

1987 ◽  
Vol 52 (11) ◽  
pp. 2603-2612 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Topological Analysis ◽  
Topological Description

The Jug and Gopinathan approach to the use of valency changes for the characterization of chemical reactions is generalized by incorporating it into the framework of the recently proposed topological description of chemical reactivity in terms of the overlap determinant method. The conclusions of the simple topological analysis agree with the results of the direct quantum chemical treatment, indicating thus that the overlap determinant method depicts correctly the principal features of the electron density reorganization occuring during the chemical reactions.

Quantum Chemical Reactions in the Deep Cold

1986 ◽  
Vol 254 (2) ◽  
pp. 46-52 ◽  
Author(s):  
Vitalii I. Goldanskii
Keyword(s):  
Chemical Reactions ◽  
Quantum Chemical

Interaction and Electron Density Properties of MKr42+ (M=Cu, Ag and Au): ab initio Calculation

2011 ◽  
Vol 64 (3) ◽  
pp. 339 ◽  
Author(s):  
Li Xinying ◽  
Cao Xue
Keyword(s):  
Electron Density ◽  
Quantum Chemical ◽  
Ab Initio Calculation ◽  
Gradient Analysis ◽  
Natural Bond Orbital ◽  
Theoretical Level ◽  
Covalent Contribution ◽  
Reduced Density Gradient ◽  
Reduced Density

Quantum chemical calculations of the structures and stabilities of the MKr42+ series at the CCSD(T) theoretical level have been performed. The role of the interaction was investigated using the natural bond orbital (NBO), Laplacian, electron density deformation, electron localization function and reduced density gradient analysis. The results show that a covalent contribution occurs in the Kr-M2+ bonding.

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