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 near

SUBMITTER: Vila HVR 

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

REPOSITORIES: biostudies-literature