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Dynamical and inter...
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Takahashi, Osamu
(author)
Dynamical and interference effects in X-ray emission spectroscopy of H-bonded water – origin of the split lone-pair peaks
- Article/chapterEnglish2023
Publisher, publication year, extent ...
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2023-02-02
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Informa UK Limited,2023
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:su-215164
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https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-215164URI
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https://doi.org/10.1080/00268976.2023.2170686DOI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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We examine the effects of core-hole-induced dynamics and vibrational interference on computed x-ray emission spectra of H-bonded water. Two model pentamers were investigated, tetrahedral and distorted, representing possible local environments in proposed low- and high-density water. Core-hole-induced dynamics were considered in the simulations, and the semi-classical Kramers-Heisenberg (SCKH) scheme to convolute theoretical spectra was applied. We determine the origin of the split two peaks in XES of liquid water to be a combination of the initial H-bonding and subsequent dynamics, where we find faster dynamics for tetrahedrally bonded. We further find that H-bond acceptors move towards the core-excited molecule while donors move away and we analyse the origin of this dynamics in terms of charge-redistributions during the dynamics.We determine the origin of the split two peaks in X-ray emission spectra of liquid water to be a combination of the initial H-bonding and subsequent dynamics, where we find faster dynamics for tetrahedrally H-bonded water. We further find that H-bond acceptors move towards the core-excited molecule while donors move away and we analyse the origin of this dynamics in terms of charge-redistributions during the dynamics.
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Pettersson, Lars Gunnar Moody,1951-Stockholms universitet,Fysikum(Swepub:su)lgm
(author)
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Stockholms universitetFysikum
(creator_code:org_t)
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In:Molecular Physics: Informa UK Limited121:7-80026-89761362-3028
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