A surface hopping quasiclassical trajectory study of the H2+ + H2 and (H2 + D2)+ systems |
| |
Affiliation: | 1. School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, PR China;2. School of Mechanical and Electrical Engineering, Wenzhou University, Wenzhou 325035, PR China |
| |
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. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|