Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene

2006 ◽  
Vol 110 (33) ◽  
pp. 10155-10162 ◽  
Author(s):  
Víctor H. Uc ◽  
J. Raúl Alvarez-Idaboy ◽  
Annia Galano ◽  
Isidoro García-Cruz ◽  
Annik Vivier-Bunge
Keyword(s):  
Rate Constant ◽  
Hydrogen Abstraction ◽  
Theoretical Determination

A first principles theoretical determination of the rate constant for the dissociation of singlet ketene

1994 ◽  
Vol 101 (10) ◽  
pp. 9198-9201 ◽  
Author(s):  
Stephen J. Klippenstein ◽  
Allan L. L. East ◽  
Wesley D. Allen
Keyword(s):  
Rate Constant ◽  
First Principles ◽  
Theoretical Determination

scholarly journals Theoretical determination of the rate constant of the CCl2 + CCl2  C2Cl4 association reaction

Anales AFA ◽  
2016 ◽  
Vol 27 (1) ◽  
pp. 9-13
Author(s):  
N.D. Gómez ◽  
M.L. Azcárate ◽  
J. Codnia ◽  
C.J. Cobos
Keyword(s):  
Rate Constant ◽  
Theoretical Determination ◽  
Association Reaction

Determination of rate constants of redox reactions of second order from current-less potential-time curves by a simplified graphical-numerical method

1983 ◽  
Vol 48 (5) ◽  
pp. 1358-1367 ◽  
Author(s):  
Antonín Tockstein ◽  
František Skopal
Keyword(s):  
Numerical Method ◽  
Explicit Form ◽  
Rate Constant ◽  
Optimization Algorithm ◽  
Rate Constants ◽  
Redox Reactions ◽  
Second Order ◽  
Wide Region ◽  
Recurrent Formula

A method for constructing curves is proposed that are linear in a wide region and from whose slopes it is possible to determine the rate constant, if a parameter, θ, is calculated numerically from a rapidly converging recurrent formula or from its explicit form. The values of rate constants and parameter θ thus simply found are compared with those found by an optimization algorithm on a computer; the deviations do not exceed ±10%.

Regeneration Mechanism Studied by Potential-Time Response to Sinusoidal Current-Time Function

1997 ◽  
Vol 62 (10) ◽  
pp. 1511-1526
Author(s):  
María-Luisa Alcaraz ◽  
Ángela Molina
Keyword(s):  
Kinetic Parameters ◽  
Rate Constant ◽  
Theoretical Study ◽  
Time Function ◽  
Time Response ◽  
Current Time ◽  
Regeneration Mechanism ◽  
Sinusoidal Current ◽  
Regeneration Processes

A theoretical study of the potential-time response to sinusoidal current applied to static and dynamic electrodes for regeneration processes is presented. Methods for determination of the regeneration fraction, rate constant of the chemical reaction and heterogeneous kinetic parameters are proposed.

Theoretical progress in the H2+ molecular ion: towards electron to proton mass ratio determinationThis paper was presented at the International Conference on Precision Physics of Simple Atomic Systems, held at École de Physique, les Houches, France, 30 May – 4 June, 2010.

2011 ◽  
Vol 89 (1) ◽  
pp. 103-107 ◽  
Author(s):  
J.-Ph. Karr ◽  
L. Hilico ◽  
V. I. Korobov
Keyword(s):  
High Resolution ◽  
Mass Ratio ◽  
Theoretical Determination ◽  
Atomic Systems ◽  
The Road ◽  
Theoretical Progress ◽  
Proton Mass ◽  
Accuracy Level ◽  
Ratio Determination

High resolution ro-vibrational spectroscopy of H 2+ or HD+ can lead to a significantly improved determination of the electron to proton mass ratio me/mp if the theoretical determination of transition frequencies becomes sufficiently accurate. We report on recent theoretical progress in the description of the hyperfine structure of H 2+ , as well as first steps in the evaluation of radiative corrections at order mα7. Completion of the latter calculation should allow us to reach the projected 10−10 accuracy level and open the road to mass ratio determination.

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