Variation of potential energy surface height and bound state depth induced by laser phase along the reaction path in atom-molecule reactions: Application to Li + CH4 → LiH + CH3

2017 ◽  
Vol 11 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Hassan Talaat ◽  
El-Wallid S. Sedik ◽  
M. Tag El-Din Kamal
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reaction Path ◽  
Bound State

scholarly journals Reaction Path Description and Internal-Mode Dynamics of Molecular Rearrangement in HO2

1991 ◽  
Vol 11 (3-4) ◽  
pp. 199-203 ◽  
Author(s):  
Ch. Zuhrt ◽  
L. Zülicke ◽  
F. Schneider ◽  
X. Chapuisat
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Surface Topography ◽  
Exchange Reaction ◽  
Energy Surface ◽  
Reaction Path ◽  
Theoretical Models ◽  
Internal Mode ◽  
Molecular Rearrangement

After brief general remarks and definitions for the reaction path concept in view of formulating physically transparent and computationally feasible theoretical models, the HO2 system is studied for both the bimolecular exchange reaction and the intramolecular H transfer (isomerization). The analysis includes potential energy surface topography, reaction profiles and internal-mode dynamics.

Deconstructing field-induced ketene isomerization through Lagrangian descriptors

2016 ◽  
Vol 18 (5) ◽  
pp. 4008-4018 ◽  
Author(s):  
Galen T. Craven ◽  
Rigoberto Hernandez
Keyword(s):  
Phase Space ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reaction Path ◽  
State Transitions ◽  
Lagrangian Descriptors

Phase space contours (shown in color) constructed using the method of Lagrangian descriptors resolve the separatrices governing state transitions on the reaction-path potential energy surface (shown in white) for field-induced ketene isomerization.

REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS

2003 ◽  
Vol 02 (03) ◽  
pp. 385-417 ◽  
Author(s):  
WOLFGANG QUAPP
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reaction Path ◽  
Gradient Methods ◽  
Theoretical Chemistry ◽  
Future Research ◽  
Branching Points ◽  
Reduced Gradient ◽  
Reduced Gradient Methods

The reaction path is an important concept in theoretical chemistry. We discuss different definitions, their merits as well as their drawbacks: IRC (steepest descent from saddle), reduced gradient following (RGF), gradient extremals, and some others. Many properties and problems are explained by two-dimensional figures. This paper is both a review and a pointer to future research. The branching points of RGF curves are valley-ridge inflection (VRI) points of the potential energy surface. These points may serve as indicators for bifurcations of the reaction path. The VRI points are calculated with the help of Branin's method. All the important features of the potential energy surface are independent of the coordinate system. Besides the theoretical definitions, we also discuss the numerical use of the methods.

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