Abstract
A new potential energy surface is proposed for the ground electronic state of LiH 2 and the quantum wave packet calculation for LiH + H reaction is performed. The full configuration interaction method and an aug-cc-pVQZ basis set are employed to calculate the potential energy for a set of criteriously selected geometries. The many-body expansion procedure is used to describe the analytical PES function. The new PES leads to a very different wave packet dynamics for both exothermic ( Li + H 2 ) and thermoneutral ( H + LiH ) reactions when compared with the previous ones.
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