Sökning: onr:"swepub:oai:lup.lub.lu.se:5efd13af-a095-4a96-8efe-0ede5b5deaaa" >
Interpretation of t...
Interpretation of the X-Ray Emission Spectra of Liquid Water through Temperature and Isotope Dependence
-
- Takahashi, Osamu (författare)
- Hiroshima University
-
- Yamamura, Ryosuke (författare)
- Hiroshima University
-
- Tokushima, Takashi (författare)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
-
visa fler...
-
- Harada, Yoshihisa (författare)
- University of Tokyo
-
visa färre...
-
(creator_code:org_t)
- 2022
- 2022
- Engelska.
-
Ingår i: Physical Review Letters. - 1079-7114. ; 128:8
- Relaterad länk:
-
http://dx.doi.org/10...
-
visa fler...
-
https://lup.lub.lu.s...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- The interpretation of x-ray emission spectroscopy (XES) spectra in terms of their sensitivity to the hydrogen bonding and the consequent microheterogeneity in liquid water has been debated over a decade. To shed a light on this problem, we report the theoretical reproduction of the debated 1b_{1} peaks observed in the XES spectra of liquid water using semiclassical Kramers-Heisenberg formula. The essence of the temperature and isotope dependence of the 1b_{1} double peaks is explained by molecular dynamics simulations including full vibrational (O─H stretching, bending, and) modes, rotational combined with the density functional theory and core-hole induced dynamics. Some inconsistencies exist with the experimental XES profile, which illustrates the need to employ a more precise theoretical calculations for both geometry sampling and electronic structure using a more sophisticated procedure.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Hydrogen Bonding
- Isotopes
- Temperature
- Water/chemistry
- X-Rays
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas