scholarly journals Close-Coupling Time-Dependent Quantum Dynamics Study of the H + HCl Reaction

2003 ◽  
Vol 107 (16) ◽  
pp. 2781-2786 ◽  
Author(s):  
Li Yao ◽  
Ke-Li Han ◽  
He-Shan Song ◽  
Dong-Hui Zhang
Keyword(s):  
Quantum Dynamics ◽  
Time Dependent ◽  
Close Coupling ◽  
Coupling Time

AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N+OH REACTION

2008 ◽  
Vol 07 (04) ◽  
pp. 607-613 ◽  
Author(s):  
MEI-HUA GE ◽  
TIAN-SHU CHU ◽  
KE-LI HAN
Keyword(s):  
Quantum Dynamics ◽  
Total Angular Momentum ◽  
Energy Surface ◽  
Time Dependent ◽  
Experimental Measurements ◽  
Close Coupling ◽  
Total Reaction ◽  
Thermal Rate Constants ◽  
Quantum Wave ◽  
The Difference

Using time-dependent quantum wave packet method, the total reaction probabilities and thermal rate constants (TRC) are calculated for the exoergic reaction N+OH on the 3A″ potential energy surface (Guadagnini R, Schatz GC, Walch SP, J Chem Phys102:774, 1995) under both coupled-state or centrifugal sudden (CS) approximation and Coriolis-coupled or close-coupling (CC) approach. As a result, the difference between CS and CC total reaction probabilities gets more prominent when the value of total angular momentum J increases. As for TRC, the calculated results are in excellent agreement with earlier experimental measurements.

scholarly journals Chaos in time-dependent variational approximations to quantum dynamics

1998 ◽  
Vol 57 (2) ◽  
pp. 1489-1498 ◽  
Author(s):  
Fred Cooper ◽  
John Dawson ◽  
Salman Habib ◽  
Robert D. Ryne
Keyword(s):  
Quantum Dynamics ◽  
Time Dependent ◽  
Variational Approximations
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