scholarly journals Correction to “How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective”

2021 ◽  
Author(s):  
Thijs Stuyver ◽  
Frank De Proft ◽  
Paul Geerlings ◽  
Sason Shaik
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Chemical Reactions ◽  
Energy Surface ◽  
Valence Bond ◽  
Reactivity Descriptors ◽  
Local Reactivity ◽  
Local Reactivity Descriptors

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations

2019 ◽  
Vol 21 (24) ◽  
pp. 13347-13355 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Moises Garcia-Chamorro ◽  
Jose C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Level Structure ◽  
Valence Bond ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
High Level ◽  
Hydrogen Abstraction Reaction

Using as input data high-level structure electronic calculations, a new full-dimensional analytical potential energy surface (PES), named PES-2018, was developed for the title reaction, which is a valence bond/molecular mechanics based surface that depends on a set of adjustable parameters.

A valence-bond potential-energy surface for silylene dissociation

1985 ◽  
Vol 89 (8) ◽  
pp. 1428-1432 ◽  
Author(s):  
R. Viswanathan ◽  
D. L. Thompson ◽  
L. M. Raff
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Valence Bond
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