Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface

2013 ◽  
Vol 117 (49) ◽  
pp. 13070-13078 ◽  
Author(s):  
Debasish Koner ◽  
Aditya N. Panda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dynamical Study ◽  
Quantum Dynamical ◽  
Analytical Potential

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations

2019 ◽  
Vol 21 (24) ◽  
pp. 13347-13355 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Moises Garcia-Chamorro ◽  
Jose C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Level Structure ◽  
Valence Bond ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
High Level ◽  
Hydrogen Abstraction Reaction

Using as input data high-level structure electronic calculations, a new full-dimensional analytical potential energy surface (PES), named PES-2018, was developed for the title reaction, which is a valence bond/molecular mechanics based surface that depends on a set of adjustable parameters.

A new analytical potential energy surface for the adsorption system CO/Cu(100)

2010 ◽  
Vol 132 (7) ◽  
pp. 074108 ◽  
Author(s):  
Roberto Marquardt ◽  
Frédéric Cuvelier ◽  
Roar A. Olsen ◽  
Evert Jan Baerends ◽  
Jean Christophe Tremblay ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Adsorption System ◽  
Analytical Potential

Full-dimensional analytical potential energy surface describing the gas-phase Cl + C2H6 reaction and kinetics study of rate constants and kinetic isotope effects

2018 ◽  
Vol 20 (6) ◽  
pp. 3925-3938 ◽  
Author(s):  
Cipriano Rangel ◽  
Joaquin Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
System P ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
Oppenheimer Approximation

Within the Born–Oppenheimer approximation a full-dimensional analytical potential energy surface, PES-2017, was developed for the gas-phase hydrogen abstraction reaction between the chlorine atom and ethane, which is a nine body system.

A QUASICLASSICAL TRAJECTORY STUDY OF REACTIVE SCATTERING ON AN ANALYTICAL POTENTIAL ENERGY SURFACE FOR GeH2 SYSTEM

2011 ◽  
Vol 10 (02) ◽  
pp. 147-163
Author(s):  
LI ZHANG ◽  
CHAO-YONG ZHU ◽  
GANG JIANG ◽  
CHAOYUAN ZHU ◽  
Z. H. ZHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Life Time ◽  
Expansion Method ◽  
Reverse Reaction ◽  
Analytical Potential

A quasiclassical trajectory method was employed to study reaction Ge+H 2 (v=0, j=0) and reverse reaction H+GeH (v=0, j=0) on an analytical potential energy surface obtained from simplified many-body expansion method with fitting to B3P86/CC-pVTZ calculations around a global minimum and a long-range van de Waals well plus spectroscopy data for diatomic molecules GeH and H2 . Reaction probabilities from both reaction and reverse reaction were calculated. Dominant reaction is complex-forming reaction Ge+H2 (v=0, j=0) → GeH2 , and its cross section is 10 times bigger than that of complex-forming reaction from the reverse reaction. There is no threshold effect for complex-forming reaction and the cross sections for both complex-forming reactions decrease with the increase of collision energy. Life time of complex is shown to be decreasing with increase of collision energy. Dominant reverse reaction is reaction H + GeH (v=0,j=0) → Ge+H2 ; the reaction probability decreases with the increase of collision energy and differential cross section shows that this reverse reaction has almost equal angular distribution at low collision energy and mostly forward scattering at high collision energy.

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