Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2405.00649 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866910694858817536 |
|---|---|
| author | Arribas, Evaristo Villaseco Maitra, Neepa T. |
| author_facet | Arribas, Evaristo Villaseco Maitra, Neepa T. |
| contents | Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to capture the correct coherence behavior. In simulations, we show that, unlike traditional trajectory-based schemes, exact-factorization-based methods approximate these correlation terms, and correctly capture electronic coherences in a range of situations, including their spatial dependence, an important aspect that influences subsequent electron dynamics and that is becoming accessible in more experiments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_00649 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent Arribas, Evaristo Villaseco Maitra, Neepa T. Chemical Physics Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to capture the correct coherence behavior. In simulations, we show that, unlike traditional trajectory-based schemes, exact-factorization-based methods approximate these correlation terms, and correctly capture electronic coherences in a range of situations, including their spatial dependence, an important aspect that influences subsequent electron dynamics and that is becoming accessible in more experiments. |
| title | Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2405.00649 |