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MO: Molekülphysik
MO 7: Posters Wednesday: Theory: Structure and Dynamics
MO 7.8: Poster
Wednesday, April 4, 2001, 12:30–15:00, AT3
Structure and reactivity in the LiH2+ system — •Rocco Martinazzo1, Enrico Bodo2, and F.A. Gianturco2 — 1Department of Physical Chemistry and Electrochemistry, University of Milan, Italy — 2Department of Chemistry,University of Rome, Italy
The ab-initio, computational Valence Bond (VB)[1] method has been used to obtain low-lying potential enegy surfaces for the collinear reactive approach in the system (LiH−H)+. The PES’s have been employed within 2D Time-dependent wavepacket calculation to obtain an estimate of the depletion reaction rates for LiH+/LiH by H/H+ impact [2]. The results indicate a low efficiency in forming H2, at least when using the collinear geometry sampled here. In particular, this is true for the ground state rection LiH+ + H → H2 + Li+ for which the topological features of the PES (no barrier to reaction and high exoergicity) suggest quite the contrary. Moreover we find that the formation of the H2 goes rapidly competin with the Collision Induced Dissociation process whenever the collision energy overcomes the very low dissociation energy of the LiH+ molecule.
[1] D.L. Cooper, J. Gerrat, M. Raimondi, Chem. Rev., 91,929, 1991.
[2] N. J. Clarke, M Sironi, M. Raimondi et al., Chem. Phys., 233, 9, 1998.