Pair radial distribution functions

The structure factors are Fourier transforms of radial pair-distribution functions for the complete melt or the single chain, respectively,... 

Figure 6-4. Oxygen (water)-oxygen (acrolein) radial pair distribution function of the Sq (continuous line) and S) (dotted line) states of acrolein...

Analysis of the radial pair distribution function for the electron centroid and solvent center-of-mass computed at different densities reveals some very interesting features. At high densities, the essentially localized electron is surrounded by the solvent resembling the solvation of a classical anion such as Cr or Br. At low densities, however, the electron is sufficiently extended (delocalized) such that its wavefunction tunnels through several neighboring water or ammonia molecules (Figure 16-9). 

Figure 1 Structural (left column) and dynamical (right column) properties of the systems investigated. Upper left centre-of-mass radial pair distribution function gooo( ) lower left spherical harmonic expansion coefficient g2oo(r) upper right angular velocity correlation function lower right orientational correlation function. Dotted lines CO, 80 K, 1 bar thin lines CS2, 293 K, 1 bar thick lines CS2, 293 K, 10 kbar.

FIG. 19 Schematic representation of the radial pair distribution function g(r) and corresponding solution structure factor S(q) for two cases discussed in the text liquidlike structure (left) and correlation hole effect (right). See text for more details. 

Radial (pair) distribution function, RDF Kirkwood-Buff integral, KB I Enthalpy... 

Krogh-Moe J (1966) A method for the resolution of composite radial pair distribution function. Acta Chem Scand 20(10) 2890-2891... 

It is known that chromium disilicide belongs to space the group 2 2. However, it is rather difficult to verify whether such a structure is formed as a result of simulation. Therefore, the radial pair distribution functions of silicon and chromium atoms were constructed to evaluate the crystallographic structure of the resulting chromium disilicide. Figure 5.10 presents the plots of the radial pair distribution functions for the CrSi2 unit cell and for the system obtained as a result of simulation. 

FIGURE 5.10 Radial pair distribution functions (for the CrSi2 unit cell and for the... 

Unsatisfied by the low specificity of most of the derived residue-pair potentials, especially those obtained considering distances between C or atoms, some authors use a somewhat more detailed description of the protein conformation, in which each residue is represented not by one, but by two, interactions sites one for the backbone (Ca) and one representing the side-chain atoms most involved in the relevant interactions. When this is combined with the use of the radial pair distribution functions, as described above, residue-pair potentials displaying more specific hydrophilic interactions are obtained. 

In most cases, Tc = y/6 was used (so all neighbors in the first-neighbor shell in a dense melt, defined from the first peak position in the radial pair distribution function g(r) between monomers, are included [170 172]). The extremely short-range case Zc = 2 was also used [21] then monomers attract each other only when they are nearest neighbors on the lattice. Of course, (7) also includes, as a special case, the case of a polymer solution (a = jS) where only a simple species of polymer is present [173]. 

Fig. 3. The radial pair distribution functions. iNi( ),. cici( ),. iCl( ) hi a 4.3 molal solution of nickel chloride in heavy water. The dotted curve centred at 2.4 A indicates the magnitude of ici(f) expected if inner sphere complexing were to occur.

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