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da Cunha TF, Rivera Vila HV, Ferreira da Cunha W, et al. Quantum isotope effects on the H+Li. J Mol Model. 2017;23(4):116doi: 10.1007/s00894-017-3289-9.
da Cunha, T. F., Rivera Vila, H. V., Ferreira da Cunha, W., de Macedo, L. G., & Gargano, R. (2017). Quantum isotope effects on the H+Li. Journal of molecular modeling, 23(4), 116. https://doi.org/10.1007/s00894-017-3289-9
da Cunha, Thiago Ferreira, et al. "Quantum isotope effects on the H+Li." Journal of molecular modeling vol. 23,4 (2017): 116. doi: https://doi.org/10.1007/s00894-017-3289-9
da Cunha TF, Rivera Vila HV, Ferreira da Cunha W, de Macedo LG, Gargano R. Quantum isotope effects on the H+Li. J Mol Model. 2017 Apr;23(4):116. doi: 10.1007/s00894-017-3289-9. Epub 2017 Mar 13. PMID: 28289959.
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J Mol Model. 2017 Apr;23(4):116. doi: 10.1007/s00894-017-3289-9. Epub 2017 Mar 13.

Quantum isotope effects on the H+Li.

Journal of molecular modeling

Thiago Ferreira da Cunha, Henrique Vieira Rivera Vila, Wiliam Ferreira da Cunha, Luiz Guilherme M de Macedo, Ricardo Gargano

Affiliations

  1. Instituto de Física, Universidade de Brasília, Brasilia, Brazil. [email protected].
  2. Instituto de Física, Universidade de Brasília, Brasilia, Brazil.
  3. Universidade Federal do Pará, Belém, Brazil.

PMID: 28289959 DOI: 10.1007/s00894-017-3289-9

Abstract

This work presents a detailed study concerning the quantum isotope effects on the H+Li[Formula: see text] reaction, when the hydrogen is replaced by muonium, deuterium, and tritium. To verify such effects on these isotope reactions, it was applied an accurate time-independent quantum scattering approach to determine the dynamic properties, such as state-to-state probabilities as a function of the total energy, the product energetic distribution, and the contribution of the ro-vibrational excitation on the reaction probabilities. From the obtained results, it was possible to observe a significant increase on the promotion of the H+Li

Keywords: H+Li2 reaction; Isotope reaction; Quantum scattering; Reaction probabilities

References

  1. J Chem Phys. 2012 Apr 7;136(13):134319 - PubMed
  2. J Mol Model. 2014 Jul;20(7):2315 - PubMed
  3. Angew Chem Int Ed Engl. 2014 Dec 8;53(50):13706-9 - PubMed

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