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Thermal rate constant for the C( 3 P) + OH(X 2 Π) → CO(X 1 Σ) + H( 2 S) reaction using stochastic energy grained master equation method
Author(s) -
Albernaz Alessandra F.,
da Silva Washington B.,
Barreto Patricia R. P.,
Correa Eberth
Publication year - 2019
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.21279
Subject(s) - chemistry , arrhenius equation , reaction rate constant , master equation , activation energy , thermodynamics , kinetic energy , constant (computer programming) , rate equation , chemical kinetics , atmospheric temperature range , work (physics) , kinetics , analytical chemistry (journal) , physics , quantum mechanics , computer science , quantum , programming language , chromatography
In the present work, the kinetic mechanism of the reaction is studied. The rate constants were determined using the Master Equation Solver for Multi‐Energy Well Reactions (MESMER). The master equation modeling was also employed to examine the pressure dependence for each pathway involved. The theoretical analysis shows that the overall rate coefficient is practically independent of pressure up to 100 Torr for the temperature range 125‐500 K. The unusual dependence of the overall rate constant with temperature was fit with the d ‐Arrhenius expression k ( T ) = A [ 1 − d · E 0R T ] 1 d, where A = 5.21 × 10 − 11cm 3 molecule −1 s −1 , d = 2.12 , andE 0 = − 0.749 kJ·mol −1 , for 125⩽ T ⩽ 500 K. The thermal rate constant results are in relatively good agreement with other theoretical studies.