Time-dependent quantum wave-packet description of H and D atom tunneling in N–H and N–D photodissociation of methylamine and methylamine-d[sub 2]

2009 ◽  
Vol 131 (6) ◽  
pp. 064302 ◽  
Author(s):  
Chen Levi ◽  
Ronnie Kosloff ◽  
Yehuda Zeiri ◽  
Ilana Bar
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Quantum 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.

High-accurate transparent boundary conditions for time-dependent quantum wave packet method

2020 ◽  
Vol 33 (2) ◽  
pp. 258-262 ◽  
Author(s):  
Yin Huang ◽  
Hai-lin Zhao ◽  
Syed Kazim Usman ◽  
Ganiyu Ayodele Ajibade ◽  
Zhi-gang Sun
Keyword(s):  
Wave Packet ◽  
Boundary Conditions ◽  
Time Dependent ◽  
Transparent Boundary Conditions ◽  
Quantum Wave

State-resolved dynamics study of the H + HS reaction on the 3A′ and 3A″ states with time-dependent quantum wave packet method

2016 ◽  
Vol 145 (12) ◽  
pp. 124305 ◽  
Author(s):  
Hui Wu ◽  
Zhi-Xin Duan ◽  
Shu-Hui Yin ◽  
Guang-Jiu Zhao
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Quantum Wave

Photodissociation dynamics of the pyridinyl radical: Time-dependent quantum wave-packet calculations

2017 ◽  
Vol 146 (12) ◽  
pp. 124304 ◽  
Author(s):  
Johannes Ehrmaier ◽  
David Picconi ◽  
Tolga N. V. Karsili ◽  
Wolfgang Domcke
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Quantum Wave ◽  
Pyridinyl Radical

Time-dependent quantum wave packet calculation for nonadiabatic F(2P3/2,2P1/2)+H2 reaction

2003 ◽  
Vol 119 (24) ◽  
pp. 12921-12925 ◽  
Author(s):  
Yan Zhang ◽  
Ting-Xian Xie ◽  
Ke-Li Han ◽  
John Z. H. Zhang
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Quantum Wave

Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(2S) + H2(X1∑+g) → AuH(X1∑+g) + H(2S) reaction

2014 ◽  
Vol 112 (22) ◽  
pp. 2945-2953 ◽  
Author(s):  
Jiuchuang Yuan ◽  
Dahai Cheng ◽  
Zhigang Sun ◽  
Maodu Chen
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Quantum Wave

Time-dependent quantum wave packet study of the H+DCN→HD+CN reaction

2002 ◽  
Vol 117 (12) ◽  
pp. 5642-5646 ◽  
Author(s):  
Wan-Yong Ma ◽  
Ke-Li Han ◽  
John Z. H. Zhang
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Quantum Wave

Time-dependent quantum wave packet study of H+HCN→H2+CN reaction

2002 ◽  
Vol 117 (1) ◽  
pp. 172-176 ◽  
Author(s):  
Wan-Yong Ma ◽  
Ke-Li Han ◽  
Ming L. Wang ◽  
John Z. H. Zhang
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Quantum Wave
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