Electronic structure of norbornadiene and quadricyclane
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866918154900340736 |
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| author | Cooper, Joseph C. Kirrander, Adam |
| author_facet | Cooper, Joseph C. Kirrander, Adam |
| contents | The ground and excited state electronic structure of the molecular photoswitches quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new custom basis set is introduced, optimised for efficient yet accurate calculations. A number of advanced multi-configurational and multi-reference electronic structure methods are evaluated, identifying those sufficiently accurate and efficient to be used in {\it{on-the-fly}} simulations of photoexcited dynamics. The key valence states participating in the isomerisation reaction are investigated, specifically mapping the important S$_1$/S$_0$ conical intersection that governs the non-radiative decay of the excited system. The powerful yet simple three-state valence model introduced here provides a suitable base for future computational exploration of the photodynamics of the substituted molecules suitable for \textit{e.g}.\ energy-storage applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_19389 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic structure of norbornadiene and quadricyclane Cooper, Joseph C. Kirrander, Adam Chemical Physics The ground and excited state electronic structure of the molecular photoswitches quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new custom basis set is introduced, optimised for efficient yet accurate calculations. A number of advanced multi-configurational and multi-reference electronic structure methods are evaluated, identifying those sufficiently accurate and efficient to be used in {\it{on-the-fly}} simulations of photoexcited dynamics. The key valence states participating in the isomerisation reaction are investigated, specifically mapping the important S$_1$/S$_0$ conical intersection that governs the non-radiative decay of the excited system. The powerful yet simple three-state valence model introduced here provides a suitable base for future computational exploration of the photodynamics of the substituted molecules suitable for \textit{e.g}.\ energy-storage applications. |
| title | Electronic structure of norbornadiene and quadricyclane |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2410.19389 |