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Polarization dependent resonant x-ray emission spectroscopy of D 2O and H 2O water : Assignment of the local molecular orbital symmetry

Tokushima, Takashi LU ; Horikawa, Yuka ; Arai, Hidemi ; Harada, Yoshihisa ; Takahashi, Osamu ; Pettersson, Lars G.M. ; Nilsson, Anders and Shin, Shik (2012) In Journal of Chemical Physics 136(4).
Abstract

The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different excitation energies for both D 2O and H 2O water. In contrast to predictions based on a narrow range of local water structures where the two peaks would be of different molecular orbital symmetry and arise from, respectively, intact and dissociated molecules, we show that the two peaks in the lone-pair region are both of lone-pair 1b 1 orbital symmetry. The results support the interpretation that the two peaks appear due to fluctuations between two distinct different main structural environments.

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author
; ; ; ; ; ; and
publishing date
type
Contribution to journal
publication status
published
in
Journal of Chemical Physics
volume
136
issue
4
article number
044517
publisher
American Institute of Physics (AIP)
external identifiers
  • scopus:84859972736
ISSN
0021-9606
DOI
10.1063/1.3678443
language
English
LU publication?
no
id
894bd824-6f88-4b1a-a1f7-c68bb6109e8f
date added to LUP
2024-03-27 11:40:37
date last changed
2024-04-02 13:15:22
@article{894bd824-6f88-4b1a-a1f7-c68bb6109e8f,
  abstract     = {{<p>The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different excitation energies for both D <sub>2</sub>O and H <sub>2</sub>O water. In contrast to predictions based on a narrow range of local water structures where the two peaks would be of different molecular orbital symmetry and arise from, respectively, intact and dissociated molecules, we show that the two peaks in the lone-pair region are both of lone-pair 1b <sub>1</sub> orbital symmetry. The results support the interpretation that the two peaks appear due to fluctuations between two distinct different main structural environments.</p>}},
  author       = {{Tokushima, Takashi and Horikawa, Yuka and Arai, Hidemi and Harada, Yoshihisa and Takahashi, Osamu and Pettersson, Lars G.M. and Nilsson, Anders and Shin, Shik}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  month        = {{01}},
  number       = {{4}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Polarization dependent resonant x-ray emission spectroscopy of D <sub>2</sub>O and H <sub>2</sub>O water : Assignment of the local molecular orbital symmetry}},
  url          = {{http://dx.doi.org/10.1063/1.3678443}},
  doi          = {{10.1063/1.3678443}},
  volume       = {{136}},
  year         = {{2012}},
}