Possible reaction paths in the LiH_2~+ chemistry: a computational analysis of the interaction forces

摘要

The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH_2~+ energetics is examined by looking at the various possible chemical channels producing LiH, LiH~+, H_2 and H_2~+. An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes.