Eloisa González-Lavado

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Using a recently developed full-dimensional accurate analytical potential energy surface [Gonzalez-Lavado, E., Corchado, J. C., and Espinosa-Garcia, J. J. Chem. Phys. 2014, 140, 064310], we investigate the thermal rate coefficients of the O((3)P) + CH4/CD4 reactions with ring polymer molecular dynamics (RPMD) and with variational transition-state theory(More)
Motivated by recent experiments on the title reaction at the high collision energy of 64 kcal mol(-1) reported by Minton et al., a detailed dynamics study was carried out using quasi-classical trajectory (QCT) calculations based on an analytical potential energy surface recently developed by our group, PES-2014. Our results reproduce the experimental(More)
Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational(More)
Using a recently developed full-dimensional accurate analytical potential energy surface [Gonzalez-Lavado, E.; Corchado J. C.; Espinosa-Garcia, J. J.Chem.Phys. 2014, 140, 064310], we investigate the thermal rate coefficients of the O(3P) + CH4/CD4 reactions with ring polymer molecular dynamics (RPMD) and with variational transition state theory with(More)
Motivated by a recent crossed-beam experiment on the title reaction reported by Pan and Liu [J. Chem. Phys. 140, 191101 (2014)], a detailed dynamics study was performed at three collision energies using quasiclassical trajectory (QCT) calculations based on a full-dimensional potential energy surface recently developed by our group (PES-2014). Although(More)
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