scholarly journals Reaction Pathways and Convexity of the Potential Energy Surface: Application of Newton Trajectories

2004 ◽  
Vol 36 (4) ◽  
pp. 307-340 ◽  
Author(s):  
Michael Hirsch ◽  
Wolfgang Quapp
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reaction Pathways ◽  
Surface Application

Quantum modeling of the reaction between ozone and hydrogen cyanide

2017 ◽  
Vol 16 (07) ◽  
pp. 1750063
Author(s):  
Kahina Sidi Said ◽  
Madjid Nait Achour
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Thermodynamic Stability ◽  
Hydrogen Cyanide ◽  
Energy Surface ◽  
Topological Analysis ◽  
Reaction Pathways ◽  
Intrinsic Reaction Coordinate ◽  
Singlet Potential Energy Surface ◽  
Quantum Modeling

This work consists of an investigation, using current methods of quantum chemistry and, at first, on the basis of the available experimental results, about the new mechanisms of the reaction between ozone and hydrogen cyanide (HCN) in gaseous phases. Three possible reaction pathways which we have determined as the most probable and, all three, leading exactly to the same products, are proposed here. For each of these pathways, several steps for which we performed a kinetic study were identified in the singlet potential energy surface. To confirm the proposed mechanisms, we have achieved a study including the intrinsic reaction coordinate (IRC), the topological analysis of atoms in molecule and the harmonic vibrational frequencies calculations. The obtained results reveal that the final products have considerable thermodynamic stability and this reaction is exothermic in standard conditions.

Theoretical Investigation of Product Channels in the CH3O2 Plus CN Reaction

2013 ◽  
Vol 380-384 ◽  
pp. 4307-4310
Author(s):  
Tian Cheng Xiang ◽  
Hong Yan Si
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Theoretical Investigation ◽  
Energy Surface ◽  
Radical Reaction ◽  
Reaction Pathways ◽  
Secondary Products ◽  
Direct Dissociation

Several reaction pathways on the potential energy surface (PES) for the radical-radical reaction of CH3O2 + CN have been investigated theoretically at the CCSD (T)//B3LYP/6-311++G (3df, 3pd) level. The calculations show that the CH3OOCN and CH3OONC are the most stable intermediates. The direct dissociation of CH3OOCN (im2) leading to CH3O + NCO is predominant on the energy surface, and the CH2O + HNCO are expected to be secondary products.

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