Polarization dependent resonant x-ray emission spectroscopy of D 2O and H 2O water : Assignment of the local molecular orbital symmetry
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/894bd824-6f88-4b1a-a1f7-c68bb6109e8f
- author
- Tokushima, Takashi LU ; Horikawa, Yuka ; Arai, Hidemi ; Harada, Yoshihisa ; Takahashi, Osamu ; Pettersson, Lars G.M. ; Nilsson, Anders and Shin, Shik
- publishing date
- 2012-01-28
- 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}}, }