scholarly journals A novel discrete variable representation for quantum mechanical reactive scattering via the S‐matrix Kohn method

1992 ◽  
Vol 96 (3) ◽  
pp. 1982-1991 ◽  
Author(s):  
Daniel T. Colbert ◽  
William H. Miller
Keyword(s):  
Quantum Mechanical ◽  
Reactive Scattering ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
S Matrix ◽  
Variable Representation

TIME-DEPENDENT QUANTUM MECHANICAL TREATMENT OF He–CO INELASTIC SCATTERING

2004 ◽  
Vol 03 (03) ◽  
pp. 291-303 ◽  
Author(s):  
SINAN AKPINAR ◽  
NIYAZI BULUT ◽  
FAHRETTIN GOGTAS
Keyword(s):  
Wave Packet ◽  
Mechanical Treatment ◽  
Total Angular Momentum ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Quantum Mechanical Treatment ◽  
Quantum Wave ◽  
Variable Representation

The state-to-state and state-to-all reaction probabilities for He + CO (v,j)→ He + CO (v',j') reaction at zero total angular momentum have been calculated by using a time-dependent quantum wave packet method. The time-dependent method used is based on Fourier Grid and Discrete Variable Representation (DVR) techniques. The time-dependent propagation of the wave packet is accomplished by an expansion in terms of modified complex chebyshev polynomials. The results show that the He + CO reaction is not reactive in the studied energy range.

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