Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths

2010 ◽  
pp. n/a-n/a ◽  
Author(s):  
Antoni Aguilar-Mogas ◽  
Xavier Giménez ◽  
Josep Maria Bofill
Keyword(s):  
Potential Energy ◽  
Reaction Coordinate ◽  
Reaction Paths ◽  
Runge Kutta

Finding reaction paths using the potential energy as reaction coordinate

2008 ◽  
Vol 128 (10) ◽  
pp. 104102 ◽  
Author(s):  
Antoni Aguilar-Mogas ◽  
Xavier Giménez ◽  
Josep Maria Bofill
Keyword(s):  
Potential Energy ◽  
Reaction Coordinate ◽  
Reaction Paths

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

A quasiclassical approach to strongly correlated quantum dots

Open Physics ◽  
2009 ◽  
Vol 7 (4) ◽  
Author(s):  
Algirdas Matulis ◽  
Denis Jarema ◽  
Egidijus Anisimovas
Keyword(s):  
Quantum Dots ◽  
Quantum Dot ◽  
Potential Energy ◽  
Adiabatic Approximation ◽  
Reaction Coordinate ◽  
Strongly Correlated ◽  
Transition Path ◽  
Electron Model ◽  
Coordinate Method ◽  
Equivalent Potential

AbstractThe adiabatic approximation and reaction-coordinate method is applied to the quasiclassical description of nanostructures. In a two-electron model quantum dot, the Schrödinger equation is solved in the vicinity of the transition path connecting two equivalent potential-energy minima. The obtained results demonstrate the formation of a Wigner crystallite.

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes

2019 ◽  
Vol 21 (21) ◽  
pp. 11395-11404
Author(s):  
Abel Carreras ◽  
Luca Fuligni ◽  
Pere Alemany ◽  
Miquel Llunell ◽  
Josep Maria Bofill ◽  
...  
Keyword(s):  
Potential Energy ◽  
Conformational Analysis ◽  
Potential Energy Surface ◽  
Internal Rotation ◽  
Energy Surface ◽  
Computational Study ◽  
Reaction Coordinate

We present a computational study of a reduced potential energy surface (PES) to describe enantiomerization and internal rotation in three triptycyl-n-helicene molecules, centering the discussion on the issue of a proper reaction coordinate choice.

scholarly journals Critical points and reaction paths characterization on a potential energy hypersurface

2000 ◽  
Vol 112 (11) ◽  
pp. 4923-4934 ◽  
Author(s):  
Marie-Noëlle Ramquet ◽  
Georges Dive ◽  
Dominique Dehareng
Keyword(s):  
Potential Energy ◽  
Critical Points ◽  
Reaction Paths ◽  
Energy Hypersurface ◽  
Potential Energy Hypersurface

Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses

1998 ◽  
Vol 77 (1-3) ◽  
pp. 95-103 ◽  
Author(s):  
Akinori Baba ◽  
Junji Tanaka ◽  
Shinji Saito ◽  
Masakazu Matsumoto ◽  
Iwao Ohmine
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Water Clusters ◽  
Reaction Coordinate ◽  
Energy Surfaces
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