The collision induced dissociation (CID) and charge transfer (CT) cross sections have been determined for H2+ and D 2+ colliding with H2 using a surface hopping trajectory method. Approximately 40 000 trajectories have been analyzed for collisions at 4.0, 6.0, and 8.0 eV (center of mass) and for H2 + (D2+) in vibrational states from 0 to 10. Our results are consistent with the recent experiments of Guyon, Baer, Cole, and Govers [Chem. Phys. 119, 145 (1988) ]. However we have come to a different understanding of the mechanism for dissociation. We find that there are two pathways for CID: (1) formation of a H3+ intermediate followed by dissociation and (2) direct dissociation of a H4 + transition state via vibrational excitation. The H3 + intermediate pathway predominates at low collisional and low H 2+ (D2+) vibrational energies.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry