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

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.

Quantum wave packet study ofN(2D) +H2 reactive scattering

2005 ◽  
Vol 106 (4) ◽  
pp. 833-838 ◽  
Author(s):  
Fahrettin Gogtas ◽  
Niyazi Bulut
Keyword(s):  
Wave Packet ◽  
Reactive Scattering ◽  
Quantum Wave

THE FAILURE OF CS APPROXIMATION IN QUANTUM REACTION SCATTERING WITH DOUBLE DEEP WELL: TIME-DEPENDENT CALCULATION FOR O + NH REACTION

2005 ◽  
Vol 04 (03) ◽  
pp. 857-865 ◽  
Author(s):  
DONGSHENG WANG ◽  
MINGHUI YANG ◽  
KE-LI HAN ◽  
DONGHUI ZHANG
Keyword(s):  
Wave Packet ◽  
Energy Surface ◽  
Time Dependent ◽  
Propagation Time ◽  
Title Reaction ◽  
Close Coupling ◽  
Deep Well ◽  
Deep Wells ◽  
Quantum Wave ◽  
Quantum Reaction

The present paper shows the failure of CS (centrifugal sudden or coupled states) approximation in the time-dependent (TD) quantum wave packet calculation for the exoergicity reaction O + NH on the 1A′ potential energy surface [Guadagnini, Schatz and Walch, J Chem Phys102:774 (1995)] that has double deep wells. In order to show this, total reaction probabilities and rate constants for the title reaction are presented in this study with the CS approximation and the CC (close-coupling) method, respectively. The results show that by carrying out the wave packet propagation to several picoseconds with the CC method, we can resolve all the resonance features for the title reaction and the differences between the CS and the CC become larger as J becomes larger. When J becomes larger the agreement between the CS and the CC gets progressively worse. The failure of the CS approximation can be explained with the results of double deep wells, which cause long propagation time and make the coupling of K states important.

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