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Monte Carlo Simulation Approach to Internal Partition Functions for van der Waa...
Riganelli, A.; Wang, W.; Varandas, A. J. C.Classical Monte Carlo simulation methods have been used to evaluate the internal partition function of diatomic and triatomic van der Waals molecules. All simulation methods are simple to implement and are shown to yield very accurate results for Ar···O, Ar···O2, and Ar···CN when compared with the corresponding exact quantum mechanical results. Their efficiencies are also examined. ; http://dx.doi.org/10.102...
On the O2(v')+O2(v'') atmospheric reaction. II. The role of rotational excitation
Wang, W.; C. Varandas, A. J.The effect of rotational excitation on the rate constant for the title reaction is investigated by using the quasiclassical trajectory method and the realistic double many-body expansion (DMBE) potential energy surface for ground-state triplet O4. The results are compared with previously reported calculations in which such effects have been neglected. ; http://www.sciencedirect.com/science/article/B6TFM-3VM1...
Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2
Wang, W.; González-Jonte, R.; Varandas, A. J. C.We report a detailed dynamics and kinetics study of the title reaction over the range of translational energies 0.418 ≤ Etr/kJ mol-1 ≤ 62.760 by employing the quasiclassical trajectory method and a recently reported double many-body expansion potential energy surface for ground-state HO3. A comparison of the calculated thermal rate constants with the available experimental results is also presented. ; http:/...
Dynamics Study of the H + ArO2 Multichannel Reaction
Marques, J. M. C.; Wang, W.; Pais, A. A. C. C.; Varandas, A. J. C.Trajectory calculations have been carried out for the title reaction over the range of translational energies 0.25 ≤ Etr/kcal mol-1 ≤ 131.4. We present reactive cross sections for formation of stable HO2 for translational energies up to 8.0 kcal mol-1, while for O2 formation the reported cross sections extend over the whole range of translational energies. The former cross sections are shown to decrease with in...
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