Direct ab Initio Dynamics Calculations of Thermal Rate Constants and Kinetic Isotope Effects for the H + H2O .tautm. OH + H2 Reaction

1994 ◽  
Vol 98 (38) ◽  
pp. 9558-9564 ◽  
Author(s):  
Thanh N. Truong ◽  
Tom J. Evans
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Thermal Rate Constants

Dynamics calculations for the Cl+C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects

2003 ◽  
Vol 118 (14) ◽  
pp. 6280-6288 ◽  
Author(s):  
A. Fernández-Ramos ◽  
E. Martı́nez-Núñez ◽  
J. M. C. Marques ◽  
S. A. Vázquez
Keyword(s):  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Thermal Rate Constants ◽  
Abstraction Reaction

Kinetic isotope effects in the water forming reaction H2/D2 + OH from rigorous close-coupling quantum dynamics simulations

2019 ◽  
Vol 21 (31) ◽  
pp. 17054-17062 ◽  
Author(s):  
Ralph Welsch
Keyword(s):  
Rate Constants ◽  
Quantum Dynamics ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Approximate Methods ◽  
Close Coupling ◽  
Kinetic Isotope ◽  
Thermal Rate Constants ◽  
Dynamics Simulations

Rigorous quantum dynamics simulations of thermal rate constants and kinetic isotope effects for the water-forming H2/D2 + OH reaction are presented, which show increased tunneling below 300 K and can serve as benchmarks for approximate methods.

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