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EnglishIn this paper we consider the inclusion of the spin-orbit interaction in surface hopping molecular dynamics simulations to take into account spin forbidden transitions. Two alternative approaches are examined. The spin-diabatic one makes use of eigenstates of the spin-free electronic Hamiltonian and of S2 and is commonly applied when the spin-orbit coupling is weak. We point out some inconsistencies of this approach, especially important when more than two spin multiplets are coupled. The spin-adiabatic approach is based on the eigenstates of the total electronic Hamiltonian including the spin-orbit coupling. Advantages and drawbacks of both strategies are discussed and illustrated with the help of two model systems.
| Autori interni: | |
| Autori: | Granucci, Giovanni; Persico, Maurizio; Spighi, G. |
| Titolo: | Surface hopping trajectory simulations with spin-orbit and dynamical couplings |
| Anno del prodotto: | 2012 |
| Digital Object Identifier (DOI): | 10.1063/1.4707737 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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