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Dynamical and inter...
Dynamical and interference effects in X-ray emission spectroscopy of H-bonded water – origin of the split lone-pair peaks
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Takahashi, Osamu (author)
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- Pettersson, Lars Gunnar Moody, 1951- (author)
- Stockholms universitet,Fysikum
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(creator_code:org_t)
- 2023-02-02
- 2023
- English.
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In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 121:7-8
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- X-ray emission
- water
- XES
Publication and Content Type
- ref (subject category)
- art (subject category)
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