The time-dependent approach to reactive scattering is applied to the study of the collinear collisions for the LiH++H system. The reaction LiH++H → H2+Li+ is adiabatically confined to the ground electronic state of the LiH2+ system and is highly exoergic (4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is only a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominate the dynamics. The binding energy of the LiH+ reagent molecule is so weak that the threshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to-bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein.
Reactive Behavior of the [LiH2]+System II. Collision-Induced Dissociation and Collinear Reaction Dynamics of LiH++H from Quantum Time Dependent Calculations / E. Bodo, F. A. Gianturco, R. Martinazzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 105:49(2001), pp. 10994-11000. [10.1021/jp012344x]
Reactive Behavior of the [LiH2]+System II. Collision-Induced Dissociation and Collinear Reaction Dynamics of LiH++H from Quantum Time Dependent Calculations
R. MartinazzoUltimo
2001
Abstract
The time-dependent approach to reactive scattering is applied to the study of the collinear collisions for the LiH++H system. The reaction LiH++H → H2+Li+ is adiabatically confined to the ground electronic state of the LiH2+ system and is highly exoergic (4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is only a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominate the dynamics. The binding energy of the LiH+ reagent molecule is so weak that the threshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to-bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein.Pubblicazioni consigliate
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