Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state

2013 ◽  
Vol 138 (9) ◽  
pp. 094318 ◽  
Author(s):  
T. Rajagopala Rao ◽  
Sugata Goswami ◽  
S. Mahapatra ◽  
B. Bussery-Honvault ◽  
P. Honvault
Keyword(s):  
Wave Packet ◽  
Electronic State ◽  
Excited Electronic State ◽  
Time Dependent ◽  
Wave Packet Dynamics ◽  
Quantum Wave

scholarly journals Program for quantum wave-packet dynamics with time-dependent potentials

2014 ◽  
Vol 185 (1) ◽  
pp. 407-414 ◽  
Author(s):  
C.M. Dion ◽  
A. Hashemloo ◽  
G. Rahali
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Wave Packet Dynamics ◽  
Quantum Wave

Time-Dependent Quantum Wave Packet Dynamics of S + OH Reaction on Its Electronic Ground State

2014 ◽  
Vol 118 (31) ◽  
pp. 5915-5926 ◽  
Author(s):  
Sugata Goswami ◽  
T. Rajagopala Rao ◽  
S. Mahapatra ◽  
B. Bussery-Honvault ◽  
P. Honvault
Keyword(s):  
Wave Packet ◽  
Ground State ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Wave Packet Dynamics ◽  
Quantum Wave ◽  
Electronic Ground

Solving Time-dependent Schrödinger Equation Using Gaussian Wave Packet Dynamics

2018 ◽  
Vol 73 (9) ◽  
pp. 1269-1278
Author(s):  
Min-Ho Lee ◽  
Chang Woo Byun ◽  
Nark Nyul Choi ◽  
Dae-Soung Kim
Keyword(s):  
Schrödinger Equation ◽  
Wave Packet ◽  
Schrodinger Equation ◽  
Time Dependent ◽  
Gaussian Wave Packet ◽  
Wave Packet Dynamics

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.

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