A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine
Recent advancements in ultrashort and intense X-ray sources have enabled the utilisation of resonant inelastic X-ray scattering (RIXS) as a probing technique for monitoring photoinduced dynamics in molecular systems. To account for dynamic phenomena like non-adiabatic transitions across the relevant...
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
30 Jul 2024
|
| In: |
Physical chemistry, chemical physics
Year: 2024, Jahrgang: 26, Heft: 34, Pages: 22572-22581 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/D4CP00914B |
| Online-Zugang: | Verlag, kostenfrei, Volltext: https://doi.org/10.1039/D4CP00914B Verlag, kostenfrei, Volltext: https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00914b 
|
| Verfasserangaben: | Antonia Freibert, David Mendive-Tapia, Oriol Vendrell and Nils Huse |
MARC
| LEADER | 00000naa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1931581908 | ||
| 003 | DE-627 | ||
| 005 | 20250723102128.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 250723s2024 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1039/D4CP00914B |2 doi | |
| 035 | |a (DE-627)1931581908 | ||
| 035 | |a (DE-599)KXP1931581908 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 29 |2 sdnb | ||
| 100 | 1 | |a Freibert, Antonia |d 1991- |e VerfasserIn |0 (DE-588)1253602492 |0 (DE-627)1795848596 |4 aut | |
| 245 | 1 | 2 | |a A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine |c Antonia Freibert, David Mendive-Tapia, Oriol Vendrell and Nils Huse |
| 264 | 1 | |c 30 Jul 2024 | |
| 300 | |b Illustrationen | ||
| 300 | |a 10 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Zuerst veröffentlicht: 30. Juli 2024 | ||
| 500 | |a Gesehen am 23.07.2025 | ||
| 520 | |a Recent advancements in ultrashort and intense X-ray sources have enabled the utilisation of resonant inelastic X-ray scattering (RIXS) as a probing technique for monitoring photoinduced dynamics in molecular systems. To account for dynamic phenomena like non-adiabatic transitions across the relevant electronic state manifold, a time-dependent framework is crucial. Here, we introduce a fully time-dependent approach for calculating transient RIXS spectra using wavepacket dynamics simulations, alongside an explicit treatment of the X-ray probe pulse that surpasses Kramers-Heisenberg-Dirac constraints. Our analysis of pyrazine at the nitrogen K-edge underscores the importance of considering nuclear motion effects in all electronic states involved in the transient RIXS process. As a result, we propose a numerically exact approach to computationally support and predict cutting-edge time-resolved RIXS experiments. | ||
| 700 | 1 | |a Mendive-Tapia, David |e VerfasserIn |0 (DE-588)1167858999 |0 (DE-627)1031374329 |0 (DE-576)511304692 |4 aut | |
| 700 | 1 | |a Vendrell, Oriol |e VerfasserIn |0 (DE-588)1062512820 |0 (DE-627)80531511X |0 (DE-576)41827648X |4 aut | |
| 700 | 1 | |a Huse, Nils |e VerfasserIn |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Physical chemistry, chemical physics |d Cambridge : RSC Publ., 1999 |g 26(2024), 34, Seite 22572-22581 |h Online-Ressource |w (DE-627)270125175 |w (DE-600)1476244-4 |w (DE-576)080160328 |x 1463-9084 |7 nnas |a A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine |
| 773 | 1 | 8 | |g volume:26 |g year:2024 |g number:34 |g pages:22572-22581 |g extent:10 |a A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine |
| 856 | 4 | 0 | |u https://doi.org/10.1039/D4CP00914B |x Verlag |x Resolving-System |z kostenfrei |3 Volltext |
| 856 | 4 | 0 | |u https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00914b |x Verlag |z kostenfrei |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20250723 | ||
| 993 | |a Article | ||
| 994 | |a 2024 | ||
| 998 | |g 1062512820 |a Vendrell, Oriol |m 1062512820:Vendrell, Oriol |d 120000 |d 120300 |e 120000PV1062512820 |e 120300PV1062512820 |k 0/120000/ |k 1/120000/120300/ |p 3 | ||
| 998 | |g 1167858999 |a Mendive-Tapia, David |m 1167858999:Mendive-Tapia, David |d 120000 |d 120300 |e 120000PM1167858999 |e 120300PM1167858999 |k 0/120000/ |k 1/120000/120300/ |p 2 | ||
| 998 | |g 1253602492 |a Freibert, Antonia |m 1253602492:Freibert, Antonia |d 120000 |d 120300 |e 120000PF1253602492 |e 120300PF1253602492 |k 0/120000/ |k 1/120000/120300/ |p 1 |x j | ||
| 999 | |a KXP-PPN1931581908 |e 4749067970 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"id":{"eki":["1931581908"],"doi":["10.1039/D4CP00914B"]},"title":[{"title_sort":"fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine","title":"A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine"}],"recId":"1931581908","note":["Zuerst veröffentlicht: 30. Juli 2024","Gesehen am 23.07.2025"],"language":["eng"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"origin":[{"dateIssuedDisp":"30 Jul 2024","dateIssuedKey":"2024"}],"physDesc":[{"noteIll":"Illustrationen","extent":"10 S."}],"person":[{"family":"Freibert","roleDisplay":"VerfasserIn","given":"Antonia","role":"aut","display":"Freibert, Antonia"},{"roleDisplay":"VerfasserIn","family":"Mendive-Tapia","given":"David","role":"aut","display":"Mendive-Tapia, David"},{"given":"Oriol","role":"aut","display":"Vendrell, Oriol","roleDisplay":"VerfasserIn","family":"Vendrell"},{"family":"Huse","roleDisplay":"VerfasserIn","given":"Nils","display":"Huse, Nils","role":"aut"}],"name":{"displayForm":["Antonia Freibert, David Mendive-Tapia, Oriol Vendrell and Nils Huse"]},"relHost":[{"recId":"270125175","corporate":[{"roleDisplay":"Herausgebendes Organ","role":"isb","display":"Royal Society of Chemistry"}],"titleAlt":[{"title":"PCCP"}],"pubHistory":["1.1999 -"],"note":["Gesehen am 20.02.24"],"disp":"A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazinePhysical chemistry, chemical physics","title":[{"title_sort":"Physical chemistry, chemical physics","title":"Physical chemistry, chemical physics","subtitle":"PCCP ; a journal of European chemical societies"}],"id":{"eki":["270125175"],"zdb":["1476244-4"],"issn":["1463-9084"]},"type":{"bibl":"periodical","media":"Online-Ressource"},"origin":[{"publisher":"RSC Publ.","publisherPlace":"Cambridge","dateIssuedKey":"1999","dateIssuedDisp":"1999-"}],"language":["eng"],"physDesc":[{"extent":"Online-Ressource"}],"name":{"displayForm":["RSC, Royal Society of Chemistry"]},"part":{"text":"26(2024), 34, Seite 22572-22581","issue":"34","volume":"26","year":"2024","extent":"10","pages":"22572-22581"}}]} | ||
| SRT | |a FREIBERTANFULLYDYNAM3020 | ||