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.

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

A Theoretical Analysis of Rate Constants and Kinetic Isotope Effects Corresponding to Different Reactant Valleys in Lactate Dehydrogenase

2006 ◽  
Vol 128 (51) ◽  
pp. 16851-16863 ◽  
Author(s):  
Silvia Ferrer ◽  
Iñaki Tuñón ◽  
Sergio Martí ◽  
Vicente Moliner ◽  
Mireia Garcia-Viloca ◽  
...  
Keyword(s):  
Lactate Dehydrogenase ◽  
Theoretical Analysis ◽  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope

Rate constants and kinetic isotope effects for Cl+CH4→ClH+CH3: a comparison between LSC-IVR and statistical theories

2002 ◽  
Vol 360 (1-2) ◽  
pp. 59-64 ◽  
Author(s):  
Emilio Martı́nez-Núñez ◽  
Antonio Fernández-Ramos ◽  
Saulo A Vázquez ◽  
Miguel A Rı́os
Keyword(s):  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope
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