Time‐dependent reactive scattering in hyperspherical coordinates: A close coupled wave packet approach

1996 ◽  
Vol 104 (4) ◽  
pp. 1380-1386 ◽  
Author(s):  
Julián Echave
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Reactive Scattering ◽  
Hyperspherical Coordinates ◽  
Coupled Wave

Low-temperature D+ + H2 reaction: A time-dependent coupled wave-packet study in hyperspherical coordinates

2015 ◽  
Vol 142 (2) ◽  
pp. 024304 ◽  
Author(s):  
Tapas Sahoo ◽  
Sandip Ghosh ◽  
Satrajit Adhikari ◽  
Rahul Sharma ◽  
António J. C. Varandas
Keyword(s):  
Low Temperature ◽  
Wave Packet ◽  
Time Dependent ◽  
Hyperspherical Coordinates ◽  
Coupled Wave

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.

Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State(11A′) D+ + H2 Reaction

2014 ◽  
Vol 118 (26) ◽  
pp. 4837-4850 ◽  
Author(s):  
Tapas Sahoo ◽  
Sandip Ghosh ◽  
Satrajit Adhikari ◽  
Rahul Sharma ◽  
António J. C. Varandas
Keyword(s):  
Wave Packet ◽  
Singlet State ◽  
Time Dependent ◽  
Hyperspherical Coordinates

Correction to “Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State (11A′) D+ + H2 Reaction”

2014 ◽  
Vol 118 (33) ◽  
pp. 6740-6740
Author(s):  
Tapas Sahoo ◽  
Sandip Ghosh ◽  
Satrajit Adhikari ◽  
Rahul Sharma ◽  
António J. C. Varandas
Keyword(s):  
Wave Packet ◽  
Singlet State ◽  
Time Dependent ◽  
Hyperspherical Coordinates

A DVR based time-dependent wave packet treatment for reactive scattering

1993 ◽  
Vol 204 (1-2) ◽  
pp. 190-196 ◽  
Author(s):  
Omar Sharafeddin ◽  
John Z.H. Zhang
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Reactive Scattering

3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

2018 ◽  
Vol 20 (1) ◽  
pp. 478-488 ◽  
Author(s):  
Sandip Ghosh ◽  
Rahul Sharma ◽  
Satrajit Adhikari ◽  
António J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Time Dependent ◽  
Hyperspherical Coordinates ◽  
Energy Surfaces

3D wavepacket quantum dynamics methodology ICS calculation of H + O2 reaction on the CHIPR and DMBE IV PESs by J-shifting scheme.

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