A New Look at an Old Reaction:  The Potential Energy Surface for the Thermal Carbonylation of Mn(CO)5CH3. The Role of Two Energetically Competitive Intermediates on the Reaction Surface, and Comments on the Photodecarbonylation of Mn(CO)5(COCH3)

2000 ◽  
Vol 122 (9) ◽  
pp. 2078-2086 ◽  
Author(s):  
Agnes Derecskei-Kovacs ◽  
Dennis S. Marynick
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reaction Surface ◽  
New Look

scholarly journals Secondary channels in the thermal decomposition of monomethylhydrazine (CH3NHNH2)

RSC Advances ◽  
2014 ◽  
Vol 4 (108) ◽  
pp. 62951-62964 ◽  
Author(s):  
Peng Zhang ◽  
Stephen J. Klippenstein ◽  
Lawrence B. Harding ◽  
Hongyan Sun ◽  
Chung K. Law
Keyword(s):  
Thermal Decomposition ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Molecular Decomposition

The possible role of molecular decomposition channels in MMH is explored through additional investigations on triplet channels, roaming radical channels, and previously unexplored pathways on the potential energy surface.

scholarly journals Ultracold O2 + O2 collisions in a magnetic field: On the role of the potential energy surface

2011 ◽  
Vol 134 (12) ◽  
pp. 124310 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
José Campos-Martínez ◽  
Marta I. Hernández
Keyword(s):  
Magnetic Field ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface

scholarly journals The Bifurcations of the Critical Points and the Role of Depth in a Symmetric Caldera Potential Energy Surface

2021 ◽  
Vol 31 (11) ◽  
pp. 2130034
Author(s):  
Y. Geng ◽  
M. Katsanikas ◽  
M. Agaoglou ◽  
S. Wiggins
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Critical Points ◽  
Energy Surface ◽  
The Other ◽  
Different Types ◽  
Before And After ◽  
The One ◽  
The Way

In this work, we continue the study of the bifurcations of the critical points in a symmetric Caldera potential energy surface. In particular, we study the influence of the depth of the potential on the trajectory behavior before and after the bifurcation of the critical points. We observe two different types of trajectory behavior: dynamical matching and the nonexistence of dynamical matching. Dynamical matching is a phenomenon that limits the way in which a trajectory can exit the Caldera based solely on how it enters the Caldera. Furthermore, we discuss two different types of symmetric Caldera potential energy surface and the transition from the one type to the other through the bifurcations of the critical points.

scholarly journals The Role of Supramolecular Intermediates in the Potential Energy Surface of the Diels-Alder Reaction

2017 ◽  
Vol 57 (4) ◽  
Author(s):  
Karla Ramírez-Gualito ◽  
Néstor López-Mora ◽  
Hugo A. Jiménez-Vázquez ◽  
Joaquín Tamariz ◽  
Gabriel Cuevas
Keyword(s):  
Maleic Anhydride ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Van Der Waals ◽  
Cycloaddition Reaction ◽  
Alder Reaction ◽  
Diels Alder ◽  
Electrostatic Phenomena

The potential energy surface of four stereoselective Diels-Alder reactions was studied, namely: cyclopentadiene-maleic anhydride, furan-maleic anhydride, the dimerization of cyclopentadiene, and cyclopentadiene-cyclopropene. For completeness, we also studied the reaction between ethylene and 2-hydroxy-6-methyl-1,4-benzoquinone, a [5+2] cycloaddition reaction. For all cases at least a stationary state of supramolecular nature a van der Waals complex, was determined. These stationary states are complexes formed by the interaction between the reagents, minima located in the paths between the non-interacting molecules and the transition states. The existence of these complexes makes it necessary to reconsider the role of Secondary Orbital Interactions in the selectivity of these reactions. As it is the case with other complexes, the stability of these supramolecular intermediates depends on electrostatic phenomena such as dispersion forces. The observation of [5+2] intramolecular complexes in solution is important since up to now, this kind of van der Waals complexes had only been described in the gas phase.

Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface

2010 ◽  
Vol 12 (3) ◽  
pp. 681-687 ◽  
Author(s):  
Nicola Gaston ◽  
Dirk Andrae ◽  
Beate Paulus ◽  
Ulrich Wedig ◽  
Martin Jansen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Electron Correlation ◽  
Energy Surface
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