Possible reaction paths in the LiH+2 chemistry: a computational analysis of the interaction forces

摘要: Abstract The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features chemical interactions which play an important role in ionic lithium chemistry astrophysical relevance. In particular, LiH+2 energetics is examined by looking at various possible channels producing LiH, LiH+, H2 and H+2. An accurate evaluation relative energy landscapes as complex breaks up into its asymptotic partners presented for first time. It allows us to clearly select those reactive pathways can be excluded when setting a kinetic modeling network early universe processes.