A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| Soggetti: | |
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| _version_ | 1866912055163879424 |
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| author | Bian, Xuezhi Wu, Yanze Qiu, Tian Zhen, Tao Subotnik, Joseph E. |
| author_facet | Bian, Xuezhi Wu, Yanze Qiu, Tian Zhen, Tao Subotnik, Joseph E. |
| contents | We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic Hamiltonian can capture electronic inertial effects during pure nuclear translational and rotational motion and completely eliminate (at least to very high order) non-adiabatic transitions between electronic eigenstates. This work opens many new avenues for quantitatively investigating complex phenomena, including angular momentum transfer between chiral phonons and electrons as well as chiral-induced spin selectivity effects. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_01156 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects Bian, Xuezhi Wu, Yanze Qiu, Tian Zhen, Tao Subotnik, Joseph E. Chemical Physics We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic Hamiltonian can capture electronic inertial effects during pure nuclear translational and rotational motion and completely eliminate (at least to very high order) non-adiabatic transitions between electronic eigenstates. This work opens many new avenues for quantitatively investigating complex phenomena, including angular momentum transfer between chiral phonons and electrons as well as chiral-induced spin selectivity effects. |
| title | A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2410.01156 |