Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants

2017 ◽  
Vol 121 (8) ◽  
pp. 1675-1685 ◽  
Author(s):  
Alejandro Rivero Santamaría ◽  
Fabrice Dayou ◽  
Jesus Rubayo-Soneira ◽  
Maurice Monnerville
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Rate Constants ◽  
Reaction Cross ◽  
Time Dependent ◽  
Quantum Wave ◽  
Reaction Cross Sections

Theoretical investigations of the Au++H2 reactive scattering by the time-dependent quantum wave packet method

2017 ◽  
Vol 31 (06) ◽  
pp. 1750039 ◽  
Author(s):  
Wentao Lee ◽  
Haixiang He ◽  
Maodu Chen
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Collision Energy ◽  
Time Dependent ◽  
Reactive Scattering ◽  
Total Reaction ◽  
Theoretical Investigations ◽  
Classical Trajectories ◽  
Quantum Wave

Employing the state-to-state time-dependent quantum wave packet method, the Au[Formula: see text]H2 reactive scattering with initial states [Formula: see text], [Formula: see text] and 1 were investigated. Total reaction probabilities, product state-resolved integral cross-sections (ICSs) and differential cross-sections (DCSs) were calculated up to collision energy of 4.5 eV. The numerical results show that total reaction probabilities and ICSs increase with increasing collision energies, and there is little effect to the reactive scattering processes from the rotational excitation of H2 molecule. Below collision energy of around 3.0 eV, the role of the potential well in the entrance channel is significant and the reactive scattering proceeds dominantly by an indirect process, which leads to a nearly symmetric shape of the DCSs. With collision energy higher than 4.0 eV, the reactive scattering proceeds through a direct process, which leads to a forward biased DCSs, and also a hotter rotational distributions of the products. Total ICS agrees with the results by the quasi-classical trajectories theory very well, which suggests that the quantum effects in this reactive process are not obvious. However, the agreement between the experimental total cross-section and our theoretical result is not so good. This may be due to the uncertainty of the experiment or/and the inaccuracy of the potential energy surface.

Quasiclassical trajectory scattering calculations for the OH+O→H+O2 reaction: Cross sections and rate constants

2008 ◽  
Vol 462 (1-3) ◽  
pp. 53-57 ◽  
Author(s):  
M. Jorfi ◽  
P. Honvault ◽  
P. Halvick ◽  
S.Y. Lin ◽  
H. Guo
Keyword(s):  
Cross Sections ◽  
Rate Constants ◽  
Reaction Cross ◽  
Reaction Cross Sections

Time-dependent quantum dynamics study of the F + C2H6 → HF + C2H5 reaction

2021 ◽  
Author(s):  
Delu Gao ◽  
Dunyou Wang
Keyword(s):  
Energy Efficiency ◽  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Quantum Reaction

The reaction probabilities, integral cross sections, energy efficiency and rate constants are investigated for the F + C2H6 reaction with a quantum reaction dynamics, wave-packet method. The ground-state integer cross...

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