Abstract
Abstract Trajectory surface hopping calculations have been carried out for collision-induced dissociation (CID) collisions of H2+(v) + Ar and HD+(v) + Ar, where the vibrational level v=0, 1, and 2, on the Kuntz–Roach diatomics-in-molecules potential surfaces up to a relative collision energy of 35 eV. The results are compared with earlier calculations for Ar+ + H2(v=0) and Ar+ + HD(v=0). Above 10 eV CID is the major product channel. The isotope effect for H+ and D+ from HD+(v) and HD(v=0) strongly favors D+ over H+ at all energies. Evidence is presented that CID is a two-step process—reaction to form ArH+ or ArD+ followed by dissociation to Ar + H+ or Ar + D+ if the energy of the diatomic exceeds its dissociation energy. The modified pairwise energy model, which works well for chemical reaction, is also seen to describe the CID process well.
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