Dissociative adsorption of H2 using the close‐coupling wave packet method

1993 ◽  
Vol 99 (9) ◽  
pp. 7049-7055 ◽  
Author(s):  
R. C. Mowrey
Keyword(s):  
Wave Packet ◽  
Dissociative Adsorption ◽  
Close Coupling

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

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.

scholarly journals CLOSE COUPLING WAVE PACKET THEORY OF ATOM- DIATOM SCATTERING

1992 ◽  
Vol 41 (1) ◽  
pp. 18
Author(s):  
REN TING-QI ◽  
YANG HUAN-WANG ◽  
ZHANG YI-CI
Keyword(s):  
Wave Packet ◽  
Close Coupling
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