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Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: assignment of the local molecular orbital symmetry.
Tokushima, Takashi; Horikawa, Yuka; Arai, Hidemi; Harada, Yoshihisa; Takahashi, Osamu; Pettersson, Lars G M; Nilsson, Anders; Shin, Shik.
Afiliação
  • Tokushima T; RIKEN/SPring-8, Sayo, Hyogo 679-5148, Japan. toku@spring8.or.jp
J Chem Phys ; 136(4): 044517, 2012 Jan 28.
Article em En | MEDLINE | ID: mdl-22299901
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(2)O and H(2)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(1) orbital symmetry. The results support the interpretation that the two peaks appear due to fluctuations between two distinct different main structural environments.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2012 Tipo de documento: Article País de afiliação: Japão

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2012 Tipo de documento: Article País de afiliação: Japão