Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene
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arXiv
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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2023
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| _version_ | 1866929510001147904 |
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| author | Ferté, Anthony Austin, Dane Johnson, Allan S. McGrath, Felicity Malhado, João Pedro Marangos, Jon P. Vacher, Morgane |
| author_facet | Ferté, Anthony Austin, Dane Johnson, Allan S. McGrath, Felicity Malhado, João Pedro Marangos, Jon P. Vacher, Morgane |
| contents | Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wavepackets of (deuterated) benzene and fluoro-benzene molecules, quantum mechanically and in full dimensionality. In fluoro-benzene, the calculations unravel both inter-state and intra-state quantum interferences that leave clear signatures of attochemistry and charge-directed dynamics in the shape of the autocorrelation function. The latter are in agreement with experimental high harmonic spectroscopy measurements of benzenes and fluoro-benzene. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2309_08269 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene Ferté, Anthony Austin, Dane Johnson, Allan S. McGrath, Felicity Malhado, João Pedro Marangos, Jon P. Vacher, Morgane Chemical Physics Quantum Physics Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wavepackets of (deuterated) benzene and fluoro-benzene molecules, quantum mechanically and in full dimensionality. In fluoro-benzene, the calculations unravel both inter-state and intra-state quantum interferences that leave clear signatures of attochemistry and charge-directed dynamics in the shape of the autocorrelation function. The latter are in agreement with experimental high harmonic spectroscopy measurements of benzenes and fluoro-benzene. |
| title | Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2309.08269 |