Quantum isotope effects on the H+Li2 reaction

J Mol Model. 2017 Apr;23(4):116. doi: 10.1007/s00894-017-3289-9. Epub 2017 Mar 13.

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+Li2 reaction when hydrogen is replaced by tritium. This fact shows the importance of the isotopic substitution in the making and breaking of the chemical bonds in the reactive systems.

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