Dimensionality effects on transition state resonances for H+DH and D+HD reactive collisions

• Autor(a) principal: Varandas, A. J. C.
• Data de Publicação: 1999
• Outros Autores: Yu, H. G.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/5254; https://doi.org/10.1016/S0166-1280(99)00228-6
• topic: Transition state resonances; Reactive collisions; Isotope effects; Time-dependent quantum dynamics

The transition state resonances of the title reactions have been studied on the accurate double many-body expansion (DMBE) potential energy surface for H3 using two-dimensional (2D) and three-dimensional (3D) time-dependent wave packet propagation methods. It is shown that the resonance energies are strongly associated with the vibrational threshold states of the molecular fragment obtained upon dissociation, both in the 2D and 3D calculations. However, although the two systems have the same threshold states, the resonance widths for the 2D D+HD collisions are found to be considerably narrower than for the 3D ones, while no such phenomenon is observed for H+DH. As a result, we have concluded that there is an apparent dimensional effect on the resonance widths of the heavy-light-heavy (HLH) reaction.