OXIDATION REACTION RATE CONSTANT CALCULATION METHOD AND SCALE OVERHEATING DAMAGE DIAGNOSIS METHODPROBLEM TO BE SOLVED: To calculate an oxidizing velocity constant Kp of materials for high temperature equipment such as a boiler superheater and a reheater with high accuracy, and improve the predictive ...
V.: Calculation of the rate constant for the reaction chloride + chloromethane —τ C1CH3 + C1-in the framework of the continuum medium model, J. ... MV Basilevsky,GE Chudinov,DV Napolov - 《Journal of Physical Chemistry》 被引量: 82发表: 1993年 Thermal and vibrational‐state selected...
As explained above, the data used by Tang et al.25for rate constant calculations are inconsistent with the results obtained using the applied methods. Thus, the rate constants of the maim channel pathways are calculated by the corrected energies. So, the rate constants for P1 and P2 generation...
Determination of the Rate Constants of the Reactions Cr O2 M → CrO2 M and Cr O2→ CrO O Modeling within the framework of the RRKM theory shows that calculation of the rate constant k1,0(T) requires inclusion of not only the ground electronic... Vlasov, P. A.,Ploskirev, A. E.,S...
The result of the calculation r... LV Moskaleva,MC Lin - 《Proceedings of the Combustion Institute》 被引量: 112发表: 2000年 An Ab initio determination of the rate constant for H 2 + CN H + HCN The reactants, products, and saddle point for the reaction H 2 + CN H + HCN have ...
The most general theoretical approach to estimate the rate constant is the search of transition state with utilizing high level of ab initio calculations [16], [17], [18]. However, such calculation is computationally too expensive to apply to the large size compounds. Alternatively, the computati...
The distribution functions and their best-fit Poisson curves are nearly indistinguishable, and lead to excellent agreement in values of the escape rate constant, given by k = 5.2 ± 0.8 and 5.8 ± 0.9 μs−1, respectively, for biased and unbiased simulation. Benzene ...
The microsopic rate constants of N( 4S)+CH 2X(X=F,Cl) reaction have been calculated by RRKM theory. The barrierless dissociation was handled with the loosi... - 《Chinese Journal of Chemical Physics》 被引量: 26发表: 2002年 Direct measurement and theoretical calculation of the rate coeffi...
ThenumberofBreactinginabimolecularreactionB+CProductsEthrNAthrZBCeEthr/RT J11dnArVVadt TheoriesofReactionRates (17.3)ZBCeEthr/RTkNA[B][C]ZBCeEthr/RTkNA[B][C]1/2 rZBCe Ethr/RTNA Thepredictrateconstant ...
Our results show that the tunneling correction plays an important role in the rate constant calculation in the low-temperature range. Agreement between the calculated and experimental data available is good. The Arrhenius expression k(T) = 2.33 × 10-16 T1.83 exp(-185.01/T) over a wide ...