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 |
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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 |