Author(s):
Pais, A. A. C. C. 
; Voronin, A. I. ; Varandas, A. J. C.
Date: 1996
Persistent ID: http://hdl.handle.net/10316/10315
Origin: Estudo Geral - Universidade de Coimbra
Document details
Dynamics of the Li + Li2 Reaction: Coexistence of Statistical and Direct Attrib...
Description
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 long-lived trajectories, dominates at low-energy regimes and vibrational excitation. The other, mostly associated with direct type trajectories, starts to play a more important role at still reasonably low collisional energies, depending on the vibrational state of the reactants. It is also shown that, for initial vibrational excitation of diatomic, short-lived collision complexes can be associated with extensive randomization of vibrational energy. http://dx.doi.org/10.1021/jp9530818
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 long-lived trajectories, dominates at low-energy regimes and vibrational excitation. The other, mostly associated with direct type trajectories, starts to play a more important role at still reasonably low collisional energies, depending on the vibrational state of the reactants. It is also shown that, for initial vibrational excitation of diatomic, short-lived collision complexes can be associated with extensive randomization of vibrational energy. http://dx.doi.org/10.1021/jp9530818
Document Type
Article
Language English
Language English
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