Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals
Nonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in shaping the outcomes of photochemical reactions. Using the photodissociation of LiF as a model, this theoretical study explores the application of gas phase nonresonant ultrafast x-ray scattering to map no...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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IOP Publishing
2024
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| _version_ | 1811139738261782528 |
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| author | Liane, EM Simmermacher, M Kirrander, A |
| author_facet | Liane, EM Simmermacher, M Kirrander, A |
| author_sort | Liane, EM |
| collection | OXFORD |
| description | Nonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in shaping the outcomes of photochemical reactions. Using the photodissociation of LiF as a model, this theoretical study explores the application of gas phase nonresonant ultrafast x-ray scattering to map nonadiabatic transitions at an avoided crossing, utilizing the part of the scattering signal that probes electronic coherence directly. The presented scattering signals are rotationally averaged and calculated from two- rather than one-electron (transition) densities, which inherently accounts for all possible electronic transitions driven by the x-ray photon. This approach provides quantitative predictions of the experimental signals, thereby facilitating future experimental endeavors to observe nonadiabatic effects and coherent electron dynamics with ultrafast x-ray scattering. |
| first_indexed | 2024-09-25T04:10:51Z |
| format | Journal article |
| id | oxford-uuid:9ff94aa9-a5c7-4c42-9ecd-e13c26a73ea5 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-09-25T04:10:51Z |
| publishDate | 2024 |
| publisher | IOP Publishing |
| record_format | dspace |
| spelling | oxford-uuid:9ff94aa9-a5c7-4c42-9ecd-e13c26a73ea52024-06-18T20:05:11ZUltrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signalsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:9ff94aa9-a5c7-4c42-9ecd-e13c26a73ea5EnglishJisc Publications RouterIOP Publishing2024Liane, EMSimmermacher, MKirrander, ANonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in shaping the outcomes of photochemical reactions. Using the photodissociation of LiF as a model, this theoretical study explores the application of gas phase nonresonant ultrafast x-ray scattering to map nonadiabatic transitions at an avoided crossing, utilizing the part of the scattering signal that probes electronic coherence directly. The presented scattering signals are rotationally averaged and calculated from two- rather than one-electron (transition) densities, which inherently accounts for all possible electronic transitions driven by the x-ray photon. This approach provides quantitative predictions of the experimental signals, thereby facilitating future experimental endeavors to observe nonadiabatic effects and coherent electron dynamics with ultrafast x-ray scattering. |
| spellingShingle | Liane, EM Simmermacher, M Kirrander, A Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals |
| title | Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals |
| title_full | Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals |
| title_fullStr | Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals |
| title_full_unstemmed | Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals |
| title_short | Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals |
| title_sort | ultrafast x ray scattering and electronic coherence at avoided crossings complete isotropic signals |
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