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Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics
- Source :
- The Journal of chemical physics. 154(11)
- Publication Year :
- 2021
-
Abstract
- We examine the many open questions that arise for nonadiabatic dynamics in the presence of degenerate electronic states, e.g., for singlet-to-triplet intersystem crossing where a minimal Hamiltonian must include four states (two of which are always degenerate). In such circumstances, the standard surface hopping approach is not sufficient as the algorithm does not include Berry force. Yet, we hypothesize that such a Berry force may be crucial as far as creating chiral induced spin separation, which is now a burgeoning field of study. Thus, this Perspective highlights the fact that if one can generate a robust and accurate semiclassical approach for the case of degenerate states, one will take a big step forward toward merging chemical physics with spintronics.
- Subjects :
- Physics
010304 chemical physics
Spintronics
Field (physics)
Degenerate energy levels
General Physics and Astronomy
Semiclassical physics
Surface hopping
010402 general chemistry
01 natural sciences
0104 chemical sciences
symbols.namesake
Intersystem crossing
Chemical physics
0103 physical sciences
symbols
Physical and Theoretical Chemistry
Hamiltonian (quantum mechanics)
Spin-½
Subjects
Details
- ISSN :
- 10897690
- Volume :
- 154
- Issue :
- 11
- Database :
- OpenAIRE
- Journal :
- The Journal of chemical physics
- Accession number :
- edsair.doi.dedup.....b2a6f78f4dc5fa8df10078b348db7f1d