期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4707737
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资金
- University of Pisa
In 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 (S)over-cap(2) 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4707737]
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