Reactive Scattering Dynamics on Conically Intersecting Potential Energy Surfaces: The H + H2Exchange Reaction†

2001 ◽  
Vol 105 (11) ◽  
pp. 2321-2329 ◽  
Author(s):  
Susanta Mahapatra ◽  
Horst Köppel ◽  
Lorenz S. Cederbaum
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reactive Scattering ◽  
Energy Surfaces

scholarly journals Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4206
Author(s):  
Debasish Koner ◽  
Lizandra Barrios ◽  
Tomás González-Lezana ◽  
Aditya N. Panda
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Reactive Scattering ◽  
Crucial Importance ◽  
Energy Surfaces ◽  
State Of Art ◽  
Numerical Approaches

The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg(1)+ Rg(2)H+→ Rg(2)+ Rg(1)H+ reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes.

Coupled potential-energy surfaces and quantum reactive scattering for the Cl(2P)+HCl→ClH+Cl(2P) reaction

1997 ◽  
Vol 93 (5) ◽  
pp. 709-720 ◽  
Author(s):  
C. S. Maierle ◽  
George C. Schatz ◽  
Mark S. Gordon ◽  
Patrick McCabe ◽  
J. N. L. Connor
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reactive Scattering ◽  
Energy Surfaces ◽  
Quantum Reactive Scattering
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