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Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajecto...
Marques, J. M. C.; Voronin, A. I.; Varandas, A. J. C.Self-consistent potential and trajectory surface hopping methods have been applied to study the Li + Li2 dissociation reaction. Both methods fall into the classical trajectory methodology, with batches of 5000 trajectories being run over the translational energy range 25 ≤ Etr ≤ 100 kcal mol-1 keeping the internal state of Li2 fixed at (v = 0, j = 10). The effect of vibrational excitation has also been studied ...
On the interaction of two conical intersections: the H6 system
Varandas, A. J. C.; Voronin, A. I.; Borges, I.We report a study on the interaction of two H3 systems, which are known to possess a conical intersection when infinitely separated from each other. The topology of the crossing seam is analysed for different geometrical arrangements of the two interacting partners. ; http://www.sciencedirect.com/science/article/B6TFN-41TMMMJ-X/1/3bbc7624e5885f68c562ca880e6e56ef
Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics ...
Varandas, A. J. C.; Voronin, A. I.; Caridade, P. J. S. B.; Riganelli, A.We have calculated cross-sections and rate constants for the title reaction by using the quasiclassical trajectory method and a recently reported two-valued energy-switching potential energy surface for the water molecule. By varying the amplitude and rate of decay of a local Gaussian term which controls the appearance of a barrier along the C2v minimum energy profile, an attempt has been made to answer the tit...
Comparative trajectory surface hopping study for the Li+Li2(X1g+), Na+Li2(X1g+)...
Marques, J. M. C.; Voronin, A. I.; Varandas, A. J. C.Trajectory surface hopping calculations are presented for the Li+Li2 (X1g+), Na+Li2 (X1g+) and Li+Na2 (X1g+) dissociation reactions using realistic potential energy surfaces for the lowest doublet states of Li3, NaLi2, and LiNa2. The calculations were carried out over the range of translational energies Etr=11.5–80.0 kcal mol-1 and vibrational quantum numbers v=0, 10, and 20 for Li2 (X1g+) and Na2 (X1g+). A com...
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...
Dynamics of the Li + Li2 Reaction: Coexistence of Statistical and Direct Attrib...
Pais, A. A. C. C.; Voronin, A. I.; Varandas, A. J. C.By using the accurate DMBE III potential energy surface for Li3, we have carried out a detailed dynamics study of the title reaction. Besides reporting on the effect of translational and vibrational excitation of the reactants, a comparison is also presented for two models for defining the collision complex. The results support the coexistence of two different types of reaction mechanisms. One, characterized by...
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