HeH+2 : A Case Study in ab initio Dynamics

Department of Chemistry, Indian Institute of Technology, Kanpur-208 016

We review some of our classical mechanical and quantum mechanical investigations of the reaction, He+ \(He_{2}^{+}\)+ HeH⁺ + H and its isotopic analog He + HD⁺ → HeH⁺+D. HeD⁺+H as well as the dissociative channel He+\(He_{2}^{+}\)→He+H+H⁺ over a wide range of translational energies for different vibrational states of \(He_{2}^{+}\)(HD⁺) while at the same time relating them to experimental and theoretical studies from other laboratories.