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X‐ray scattering by water molecules studied by using synchrotron radiation
Author(s) -
Takeuchi Hiroshi,
Nakagawa Makoto,
Saito Takayuki,
Egawa Toru,
Tanaka Kiyoshi,
Konaka Shigehiro,
Mitsuhashi Toshiyuki
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520609
Subject(s) - diffractometer , scattering , synchrotron radiation , atomic physics , inelastic scattering , compton scattering , spectral line , chemistry , wavelength , radiation , polarization (electrochemistry) , molecule , x ray , anomalous scattering , physics , optics , scanning electron microscope , quantum mechanics , organic chemistry
The energy spectra of free water molecules were measured at scattering angles 2θ ranging from 10.5° to 75.7°, using an angle‐dispersive‐type diffractometer and synchrotron radiation as an X‐ray source. A silicon (111) monochrometer was used to obtain incident X‐rays with the wavelengths of (1.543/ n ) Å ( n = 1,3,4,5). Observed inelastic scattering peaks are clearly separated from eleastic ones at s values [ s = (4π/λ) sin Å] larger than 8 Å −1 . The increase of the separation with an increasing s value was consistent with the classical theory of the Compton shift. The total (elastic plus inelastic) intensities were obtained over a range of s = 0.74–5.0 Å −1 . Experimental difference intensities Δσ ee and Δσ ne were obtained separately by combining the X‐ray and high‐energy electron scattering data. The experimental results are in reasonable agreement with the theoretical intensities calculated from SCF and CI molecular wave functions with a basis set of double‐zeta plus polarization functions. © 1994 John Wiley & Sons, Inc.