Abstract
In this work we apply quasiclassical trajectory theory to the X + Li2 → Li + LiX reactions, with X standing for H, D, T, and Mu, in order to determine dynamical properties such as state-to-state reactive cross-section, rotational, vibrational, and translational product distributions. By using the literature benchmark potential energy surface, we were able to predict the aforementioned dynamical property in remarkable qualitative agreement with data in the literature for the H + Li2 → Li + LiH channel. Particularly, our results points toward the well known cross section independence with ro-vibrational excitations for high excitation regimes. Since the methodology is known to be well suited for the other species, as we considered the same PES, our results are expected to be similarly accurate for D, T, and Mu. The present work consists on a significant progress in this area of research, since previous theoretical calculations—based on known potential energy surface—deviated from the experimental results.
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Acknowledgments
The authors gratefully acknowledge the financial support from the Brazilian Research Councils Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Fundação de Empreendimentos Científicos e Tecnológicos (FINATEC), and Fundação de Apoio à Pesquisa do Distrito Federal (FAPDF).
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This paper belongs to Topical Collection Brazilian Symposium of Theoretical Chemistry (SBQT2013)
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da Cunha, W.F., Leal, L.A., da Cunha, T.F. et al. A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu. J Mol Model 20, 2315 (2014). https://doi.org/10.1007/s00894-014-2315-4
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DOI: https://doi.org/10.1007/s00894-014-2315-4