Roaming H2 in Nat. Comm.

Check out our recent collaborative effort with the Dantus group  and Ned Jackson at MSU and researchers at Kansas State University in Nature Communications.  In conjunction with experiment, Dantus group member Muath Nairat conducted GPU-accelerated AIMD simulations of an intriguing chemical reaction: the formation of H₃⁺ upon double ionization of small organic molecules in strong laser fields.  It is found that H₃⁺ forms when a roaming H₂ molecule abstracts a proton from the remaining molecular fragment. Our GPU-accelerated CASCI code enabled excellent sampling of trajectories on a potential energy surface that provided a balanced treatment of closed shell and radical reaction pathways.