A surface hopping quasiclassical trajectory study of the H2+ + H2 and (H2 + D2)+ systems

Charles W. Eaker, George C Schatz

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Abstract

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.

Original languageEnglish
Pages (from-to)343-346
Number of pages4
JournalChemical Physics Letters
Volume127
Issue number4
DOIs
Publication statusPublished - Jun 20 1986

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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