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Trajectory Dynamics Study of Collision-Induced Dissociation of the Ar + CH4 Rea...
Marques, J. M. C.; Martínez-Núñez, E.; Vázquez, S. A.We investigate the role of vibrational energy excitation of methane and two deuterated species (CD4 and CH2D2) in the collision-induced dissociation (CID) process with argon at hyperthermal energies. The quasi-classical trajectory method has been applied, and the reactive Ar + CH4 system has been modeled by using a modified version of the CH4 potential energy surface of Duchovic et al. (J. Phys. Chem. 1984, 88,...
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...
Single-Valued DMBE Potential Energy Surface for HSO: A Distributed n-Body Poly...
Martínez-Núñez, E.; Varandas, A. J. C.An accurate single-valued double many-body expansion (DMBE) potential energy surface is reported for the ground electronic state of HSO based on novel MR CISD ab initio energies suitably corrected for the complete one-electron basis set/complete CI limit. To improve the accuracy of the fit, we have suggested a n-body distributed polynomial approach which implies using individual multinomial developments at the ...
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