Influence of the essential features of the potential energy surface on the temperature dependence of the H+CH3→CH4 reaction

1991 ◽  
Vol 44 (1) ◽  
pp. 153-157
Author(s):  
C. J. Cobos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Temperature Dependence ◽  
Energy Surface

THE RATE CONSTANT OF THE O(3P) + HCl → OH + Cl REACTION WITHIN QUANTUM INSTANTON APPROXIMATION

2012 ◽  
Vol 11 (01) ◽  
pp. 143-153 ◽  
Author(s):  
MARCIN BUCHOWIECKI
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Temperature Dependence ◽  
Exchange Reaction ◽  
Rate Constant ◽  
Present Method ◽  
Hydrogen Exchange ◽  
Energy Surface ◽  
Arrhenius Plot ◽  
Quantum Instanton

Temperature dependence of the rate constant of the O (3 P ) + HCl → OH + Cl reaction was calculated for 200–700 K range within the quantum instanton approximation using the 3A″ potential energy surface. Curvature of the Arrhenius plot arising from quantum effects in the hydrogen exchange reaction was observed. Results of the present method were found to significantly improve upon those obtained within the ICVT/μOMT method. The errors pertaining to the present method were estimated.

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