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Modeling slow sequential dissociation dynamics processes with wave packet methods: Application to Cl_2-He_2 vibrational predissociation

AuthorsGarcía Vela, Alberto
Issue Date19-Jun-2011
PublisherCSIC - Instituto de Física Fundamental (IFF)
CitationXI Iberian Joint Meeting on Atomic and Molecular Physics, IBER 2011
AbstractThe vibrational predissociation dynamics of Cl2(B,v’)-He2 is studied using a full dimensional wave packet method (including six fully coupled degrees of freedom) for the initial vibrational excitations v’=8,10-13. The aim is to investigate the effect of increasing both the grid size in the dissociative coordinates and the propagation time, on the convergence of observable magnitudes like predissociation lifetimes and Cl2 product vibrational and rotational distributions. In particular, previous full dimensional simulations [1] showed that the calculated Cl2(B,vf=v’-1) product vibrational populations were substantially overestimated while the Cl2(B,vf=v’-2, v’-3) populations were correspondingly underestimated, due to an artifact caused by the absorbing boundary conditions imposed on the wave packet at the edges of the grid. Comparison with available experimental data [2,3] is carried out in order to assess convergence of the calculated magnitudes.
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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