화학공학소재연구정보센터
Journal of Chemical Physics, Vol.101, No.6, 5017-5023, 1994
Structure Model of Liquid Water as Investigated by the Method of Reciprocal Space Expansion
A comparison between experimental and theoretical x-ray scattering intensities of liquid water has been carried out. In the region of 0-2.5 Angstrom(-1) of the scattering parameter, the theoretical intensities for a structure model were calculated by means of reciprocal space expansion. It has been shown that the ice I model by Narten and co-workers cannot account for the experimental intensities in this region where they had difficulty in calculating the theoretical intensities. The structure model has been revised so that the experimental intensities may be accounted for in the whole region of the scattering parameter. In the revised model, the six-membered ring lying perpendicular to the c axis is flapping, and as a result, the unit cell in the local-lattice structure is reduced to nearly a half of that for the ice I model. The lattice parameters of the hexagonal unit cell have been determined as a=4.47 Angstrom and c=4.49 Angstrom with the shortest 0...0 distance 2.91 Angstrom. Water molecules occupy both frame sites and interstitial sites by equal chance. The hydrogen bonding distance between two neighboring frame sites is equivalent to that between a frame site and the nearest interstitial site. In calculating scattering intensities for a system composed of both vacant and occupied sites, the scattering theory for binary alloys has been applied and the finite zero-angle intensity due to density fluctuation has also been explained satisfactorily.