In this work we use a complete surface hopping quasiclassical trajectory method to determine cross sections for the reactions H2+ + H2 → H3+ + H and the isotopic variants (H2+ + D2 and D2+ + H2). Initial translational energies ranged between 0.5 and 6 eV. The vibrational quantum number (v+) of the charged diatom is either 0 or 3. Comparing these results with our previous results with a partial treatment of surface hopping, we find essentially no change for v+ = 0 and reductions in cross sections of up to 30% for v+ = 3 trajectories.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces