Erratum: “Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations” [J. Chem. Phys. 130, 174102 (2009)]

2009 ◽  
Vol 131 (4) ◽  
pp. 049906 ◽  
Author(s):  
Zhigang Sun ◽  
Soo-Y. Lee ◽  
Hua Guo ◽  
Dong H. Zhang
Keyword(s):  
Wave Packet ◽  
Chem Phys ◽  
Second Order ◽  
Reactive Scattering ◽  
Split Operator

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.

scholarly journals Diabatic approach to the close‐coupling wave packet method in reactive scattering

1996 ◽  
Vol 105 (19) ◽  
pp. 8639-8652 ◽  
Author(s):  
Stavros Caratzoulas ◽  
Bret Jackson
Keyword(s):  
Wave Packet ◽  
Reactive Scattering ◽  
Close Coupling

RESONANCES IN H+HLi SCATTERING FOR NONZERO TOTAL ANGULAR MOMENTUM (J > 0): A TIME-DEPENDENT WAVE PACKET APPROACH

2006 ◽  
Vol 05 (04) ◽  
pp. 871-885 ◽  
Author(s):  
R. PADMANABAN ◽  
S. MAHAPATRA
Keyword(s):  
Angular Momentum ◽  
Wave Packet ◽  
Total Angular Momentum ◽  
Energy Surface ◽  
Chem Phys ◽  
Time Dependent ◽  
Coriolis Coupling ◽  
Initial State ◽  
Sudden Approximation ◽  
Franck Condon

The resonances in H + HLi scattering for nonzero total angular momentum (J > 0) are examined here by a time-dependent wave packet approach employing an ab initio potential energy surface (PES) [Dunne LJ, Murrell JN, Jemmer P, Chem Phys Lett336: 1, 2001] of the system. The resonances are identified by calculating a set of pseudospectra corresponding to the Franck–Condon transition of a hypothetical initial state to the interaction region of the H + HLi PES. The resonances are characterized by calculating their eigenfunctions and linewidth lifetimes. The resonances for J ≠ 0 are discussed in relation to their counterpart for J = 0. The effect of Coriolis coupling on the resonances obtained from the centrifugal sudden approximation for J = 2 and for K = 0,1,2 is examined.

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