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Kinetics and dynamics of O + OClO reaction in a modified many-body expansion po...
Teixeira, O. B. M.; Marques, J. M. C.; Varandas, A. J. C.The ClO3 many-body expansion potential energy surface of Farantos and Murrell (Int J Quantum Chem 1978, 14, 659) has been modified along the minimum energy path for the reaction O + OClO rarr ClO + O2 such as to conform with the available kinetics data. The dynamics of the title reaction is also studied for temperatures of relevance in stratospheric chemistry. Two mechanisms for ClO + O2 formation are identifie...
Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, an...
Llanio-Trujillo, J. L.; Marques, J. M. C.; Varandas, A. J. C.Classical trajectory calculations for the unimolecular dissociation of nonrotating H2O, DHO, and MuHO are reported for different distributions of energy among the three vibrational normal modes. The calculations employ a realistic energy-switching potential energy surface for the electronic ground state of the water molecule. It is found that the unimolecular decay rates vary with the vibrational mode of the wa...
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...
Trajectory Surface Hopping Study of the Li + Li2(X1Σg+) Dissociation Reaction
Voronin, A. I.; Marques, J. M. C.; Varandas, A. J. C.Trajectory surface hopping calculations are reported for the Li + Li2(X1Σg+) dissociation reaction over the range of translational energies 13 ≤ Etr/kcal mol-1 ≤ 80. Both potential energy surfaces for ground doublet Li3, which have been modeled from the double many-body expansion method (DMBE III), have been employed in the dynamics calculations. For the initial internal state (v = 0, j = 10), the behavior of t...
Classical Trajectory Study of Mode Specificity and Rotational Effects in Unimol...
Marques, J. M. C.; Varandas, A. J. C.Trajectory calculations are presented for the unimolecular dissociation of HO2. The study covers internal energies in the range 58.311 ≤ Etot/kcal mol-1 ≤ 59.432, just above the H + O2 threshold, and Etot = 76.412 kcal mol-1 for which the O + OH channel is also open. The HO2 single-valued double many-body expansion potential energy surface has been employed in all calculations. Due to strong coupling among the ...
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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