Theoretical study of the Li(2s12S)+H2⇄LiH2 reaction

Abstract A SCF CI study of LiH 2 including up to 800 determinants is reported. We find no evidence for the stabilization of such a molecule, confirming previous theoretical results and casting doubt on proposed experimental evidence for its existence. Net charge transfer from the hydrogens to Li is evident along the whole Li(2s 12 S)+H 2 ⇌ LiH 2 reaction pathway in C 2v symmetry. The insertion and abstraction mechanisms for the formation of LiH + H products from Li + H 2 are compared.