Abstract
The trajectory surface hopping (TSH) method was implemented using the Zhu-Nakamura semiclassical theory of nonadiabatic transition. The method is tested by applying it to charge transfer processes in the 3D DH2+ system. Numerical results showed that the method worked well at all energies and for all initial vibrational states.
| Original language | English |
|---|---|
| Pages (from-to) | 3234-3247 |
| Number of pages | 14 |
| Journal | Journal of Chemical Physics |
| Volume | 116 |
| Issue number | 8 |
| DOIs | |
| State | Published - 22 Feb 2002 |
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Zhu, C., Kamisaka, H., & Nakamura, H. (2002). New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory. II. Application to the charge transfer processes in the 3D DH2+ system. Journal of Chemical Physics, 116(8), 3234-3247. https://doi.org/10.1063/1.1446032