Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2→HCl + Cl

1976 ◽  
Vol 98 (22) ◽  
pp. 6771-6783 ◽  
Author(s):  
Donald G. Truhlar ◽  
Jean A. Merrick ◽  
James W. Duff
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Quantum Mechanical ◽  
Trajectory Calculations

Quantum mechanical tunnelling in the processes D + H2 → DH + H and CH4 + H → CH3 + H2. Eckart's tunnelling corrections for rate constants given by ab initio calculations

1979 ◽  
Vol 44 (12) ◽  
pp. 3452-3457 ◽  
Author(s):  
Petr Čársky
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Quantum Mechanical ◽  
Rate Data ◽  
Dimensional Approach ◽  
One Dimensional

Results of the best reported ab initio calculations are used to evaluate the rate constants of the title processes by means of the transition state theory. The computed rate constants are corrected for the quantum mechanical tunnelling by the Eckart's one-dimensional approach and comparison is made with experimental rate data

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