Radial distribution function of water

FIGURE 3.1. The oxygen-oxygen radial distribution function of water. The dotted curve represents the experimental result and the other curves correspond to the results calculated with the different models considered in Ref. 10. 

Sorenson, J. M., Hura, G., Glaeser, R. M., Head-Gordon, T., What can x-ray scattering tell us about the radial distribution functions of water J. Chem. Phys. 2000, 113, 9149-9161. 

Soper AK (2000) The radial distribution functions of water and ice from 220-673 K at pressures up to 400 MPa. Chem Phys 258 121-137 Soper AK (2010) Recent water myths. Pure Appl Chem 82 1855-1867... 

Fig. 1.34 The radial distribution function of water and heavy water at 4 C.

Figure 6. Comparison between the NDIS and simulated O—O radial distribution function of water at p=0.72g/cc and 7 =573K.

Figure 9. Comparison between different NDIS scattering results (NIDS-86, NDIS-93 and NDIS-97) and x-ray results from Gorbaty and Demianets [127] for the O—O radial distribution function of water at ambient conditions.

In contrast to the behavior of noble gases, the radial distribution functions of water around the infinitely dilute anion (C/ ) and cations (Na and Lt) exhibit a rather strong re-structuring, Le,y relative to unperturbed water there is a substantial increase in the local water density around the ions due to strong ion-dipole interactions (Figure 13). The presence of an ion induces an increase in the solvent... 

Lie, G. C. (1986) Consistency Check for Radial Distribution Functions of Water, Journal of Chemical Physics 85, 7495-7497... 

This structural feature has affected almost all subsequent attempts to theorize about the properties of liquid water and aqueous solutions. Bernal and Fowler were also the first to attempt a theoretical calculation of the radial distribution function of water. Such an undertaking could not have been feasible without a detailed characterization of the structure of the various components presumed to exist in the liquid. 

Fig. 12. The peak analysis of radial distribution functions of water, DiryAirr Po at various temperatures and pressures given in Fig. 10. The experimental values are given by solid lines and the calculated peaks I and II with the structural parameters given in Table 2 are indicated by dots [54].

The center of the oxygen nucleus is usually chosen as the center of the molecule (which is slightly different from the center of mass of the molecule). Figure 7.1 depicts the water molecule according to the van der Waals radii assigned to the oxygen (1.4 A) atoms. It is sometimes convenient to view a water molecule as a sphere of radius 1.41 A. (This is about half of the average distance between two closest water molecules, as manifested by the first peak of the radial distribution function of water see below.)... 

Figure 2 Comparison between the experimental NDIS-II and the simulated 0-0 radial distribution function of water at p = 0.72 g mL" and T = 573 K...

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