On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study.

ABSTRACT: A thorough time-independent quantum scattering study is performed on a benchmark potential energy surface for the H+Li2 reaction at the fundamental electronic state. Integral and differential cross sections are calculated along with thermal rate coefficients until convergence is reached. Our findings show that vibrational and rotational excitations of the reactant hinder reactivity, though for the latter a considerable reaction promotion was spotted as we increase the reactant rotational quantum number until the critical value of j?=?4. Such a promotion then begins to retract, eventually becoming an actual inhibition for larger j. In a straightforward manner, the concept of time-independent methods implemented in this study allowed this accurate state-to-state analysis. Furthermore, a nearly isotropic behaviour of the scattering is noted to take place from the angular point of view. Remarkably, our computational protocol is ideally suited to yield converged thermal rate coefficients, revealing a non-Arrhenius pattern and showing that J-shifting approach fails to describe this particular reaction. Our results, when compared to previous and independent ones, reinforce the latest theoretical reference for future validation in the experimental field.

SUBMITTER: Vila HVR 

PROVIDER: S-EPMC5773505 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature