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Trajectory Dynamics Study of the Ar + CH4 Dissociation Reaction at High Tempera...
Marques, J. M. C.; Martínez-Núñez, E.; Fernández-Ramos, A.; Vázquez, S. A.Large-scale classical trajectory calculations have been performed to study the reaction Ar + CH4 → CH3 + H + Ar in the temperature range 2500 ≤ T/K ≤ 4500. The potential energy surface used for ArCH4 is the sum of the nonbonding pairwise potentials of Hase and collaborators (J. Chem. Phys. 2001, 114, 535) that models the intermolecular interaction and the CH4 intramolecular potential of Duchovic et al. (J. Phys...
A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE P...
Fernández-Ramos, A.; Varandas, A. J. C.The variational transition state theory (VTST) is used to calculate thermal rate constants for the reactions H + O3 → OH + O2 (R1) and O + HO2 → OH + O2 (R2). Both reactions are studied using a double many-body expansion (DMBE) potential energy surface for ground state HO3. The VTST results are compared with quasiclassical trajectory calculations (QCT) and experiment. Reaction R1 shows a planar transition state...
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