Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386775419> ?p ?o ?g. }
Showing items 1 to 72 of
72
with 100 items per page.
- W4386775419 abstract "The 1b1 splitting observed in the K-edge non-resonant X-ray emission spectrum (XES) of liquid water has been a subject of intense debate. Some argue that it represents two distinct structural motifs, while others suggest that it is evidence of ultrafast dissociation within the core-hole lifetime. In this study, we use a theoretical approach to provide a nearly quantitative description of both non-resonant and pre-edge resonant XES. Our theoretical predictions indicate that the 1b1 splitting arises due to ultrafast dissociation, with the dynamics of this process dependent on the X-ray absorption energy. For non-resonant radiation, hydrogen is ejected as H+, while for pre-edge resonant radiation it is ejected as a neutral atom. This leads to near-dissociation for non-resonant radiation, as ~ 20% of all core-ionized molecules do not dissociate and dissociated protons still remain in close proximity to the parent hydroxyl fragment. In contrast, for pre-edge radiation, all core-excited molecules dissociate and the neutral H atom moves further away from the hydroxyl fragment, completely leaving the first solvation shell in most cases. Our simulations also predict the observed isotope effects in both non-resonant and pre-edge resonant XES and reveal that the so-called lower-energy 1b1 peak in the non-resonant XES is primarily of 3a1 symmetry. Additionally, we found that hydrogen bonding plays a significant role in explaining the XES behavior across different temperatures and phases." @default.
- W4386775419 created "2023-09-16" @default.
- W4386775419 creator A5017724043 @default.
- W4386775419 creator A5034530544 @default.
- W4386775419 creator A5037862899 @default.
- W4386775419 creator A5040462364 @default.
- W4386775419 creator A5040826329 @default.
- W4386775419 date "2023-09-15" @default.
- W4386775419 modified "2023-09-26" @default.
- W4386775419 title "1b1 splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation" @default.
- W4386775419 doi "https://doi.org/10.26434/chemrxiv-2023-5jvl5" @default.
- W4386775419 hasPublicationYear "2023" @default.
- W4386775419 type Work @default.
- W4386775419 citedByCount "0" @default.
- W4386775419 crossrefType "posted-content" @default.
- W4386775419 hasAuthorship W4386775419A5017724043 @default.
- W4386775419 hasAuthorship W4386775419A5034530544 @default.
- W4386775419 hasAuthorship W4386775419A5037862899 @default.
- W4386775419 hasAuthorship W4386775419A5040462364 @default.
- W4386775419 hasAuthorship W4386775419A5040826329 @default.
- W4386775419 hasBestOaLocation W43867754191 @default.
- W4386775419 hasConcept C102931765 @default.
- W4386775419 hasConcept C121332964 @default.
- W4386775419 hasConcept C1276947 @default.
- W4386775419 hasConcept C145148216 @default.
- W4386775419 hasConcept C147789679 @default.
- W4386775419 hasConcept C148093993 @default.
- W4386775419 hasConcept C178790620 @default.
- W4386775419 hasConcept C181500209 @default.
- W4386775419 hasConcept C184779094 @default.
- W4386775419 hasConcept C185592680 @default.
- W4386775419 hasConcept C198291218 @default.
- W4386775419 hasConcept C2776640939 @default.
- W4386775419 hasConcept C2780263894 @default.
- W4386775419 hasConcept C32909587 @default.
- W4386775419 hasConcept C41999313 @default.
- W4386775419 hasConcept C4839761 @default.
- W4386775419 hasConcept C96141758 @default.
- W4386775419 hasConceptScore W4386775419C102931765 @default.
- W4386775419 hasConceptScore W4386775419C121332964 @default.
- W4386775419 hasConceptScore W4386775419C1276947 @default.
- W4386775419 hasConceptScore W4386775419C145148216 @default.
- W4386775419 hasConceptScore W4386775419C147789679 @default.
- W4386775419 hasConceptScore W4386775419C148093993 @default.
- W4386775419 hasConceptScore W4386775419C178790620 @default.
- W4386775419 hasConceptScore W4386775419C181500209 @default.
- W4386775419 hasConceptScore W4386775419C184779094 @default.
- W4386775419 hasConceptScore W4386775419C185592680 @default.
- W4386775419 hasConceptScore W4386775419C198291218 @default.
- W4386775419 hasConceptScore W4386775419C2776640939 @default.
- W4386775419 hasConceptScore W4386775419C2780263894 @default.
- W4386775419 hasConceptScore W4386775419C32909587 @default.
- W4386775419 hasConceptScore W4386775419C41999313 @default.
- W4386775419 hasConceptScore W4386775419C4839761 @default.
- W4386775419 hasConceptScore W4386775419C96141758 @default.
- W4386775419 hasFunder F4320337480 @default.
- W4386775419 hasLocation W43867754191 @default.
- W4386775419 hasOpenAccess W4386775419 @default.
- W4386775419 hasPrimaryLocation W43867754191 @default.
- W4386775419 hasRelatedWork W1637838377 @default.
- W4386775419 hasRelatedWork W1969690665 @default.
- W4386775419 hasRelatedWork W1988058445 @default.
- W4386775419 hasRelatedWork W1993038724 @default.
- W4386775419 hasRelatedWork W2010428635 @default.
- W4386775419 hasRelatedWork W2013401944 @default.
- W4386775419 hasRelatedWork W2015721828 @default.
- W4386775419 hasRelatedWork W2045717026 @default.
- W4386775419 hasRelatedWork W2093909465 @default.
- W4386775419 hasRelatedWork W2095109121 @default.
- W4386775419 isParatext "false" @default.
- W4386775419 isRetracted "false" @default.
- W4386775419 workType "article" @default.