Encontrados 5 documentos, a visualizar página 1 de 1
Vibrational relaxation of highly excited HO2 in collisions with O2
Varandas, A. J. C.; Zhang, L.We investigate the relaxation of highly vibrationally excited HO2 in collisions with vibrationally cold O2. The calculations employ the quasiclassical trajectory method and a global double many-body expansion potential energy surface for HO4(2A). Both deactivation and activation processes are observed, with the rate constants being found to be strongly influenced by the donor internal energy content. It is also...
Dynamics Study of the O2 + HO2 Atmospheric Reaction with Both Reactants Highly ...
Zhang, L.; Varandas, A. J. C.We report a theoretical study of the title five-atom atmospheric reaction for vibrationally excited states of O2 over the range 18 ≤ v ≤ 27, and initial vibrational energies of HO2 over the range 36 ≤ Ev/kcalmol-1 ≤ 51. All calculations have employed the quasiclassical trajectory method and the realistic double many-body expansion potential energy surface recently reported for HO4(2A). The results indicate that...
OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?
Varandas, A. J. C.; Zhang, L.http://www.sciencedirect.com/science/article/B6TFN-435KM54-B/1/19b6bf0e9d75b26441eb53bd097934b0
Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 2. Influence of R...
Caridade, P. J. S. B.; Zhang, L.; Garrido, J. D.; Varandas, A. J. C.The effect of reactants vibrational and rotational excitation on products (HO2 + O and O3 + H) formation is investigated for the title reaction by using the quasiclassical trajectory method and the realistic double many-body expansion (DMBE) potential energy surface for ground-state HO3. It is shown that it can be a potential source of ozone in the upper atmosphere. ; http://dx.doi.org/10.1021/jp004308o
Test studies on the potential energy surface and rate constant for the OH+O3 at...
Varandas, A. J. C.; Zhang, L.We report a single-valued potential energy surface for HO4(2A) from the double many-body expansion method. All n-body (n=2-4) energy terms are taken from published studies on the relevant fragments, with a five-body energy term of Gaussian form added to mimic the experimental activation energy for the OH(v=0)+O3 reaction. A detailed dynamics study of this reaction is also reported using classical trajectories. ...
| Financiadores do RCAAP | |||||||
|
|
|
|
|
|
||