Radius energy-derived

Because this treatment makes no explicit provision for atomic displacements and electrostatic forces exerted by nearest neighbor atoms, it cannot be properly quantified. It is of interest, however, to see if the energies derived from it bear any relationship to those observed. Dielectric constants of silicates at room temperature are generally in the range 5-12 (Shannon, 1993), while the radius of the defect should be larger than the ionic radius of Th " (Figure 13), because the... 

In the second line EXCHF is the Slater Xa factor, but since IXCH = 0 this is not used. The next four numbers are the energy increments in Rydbergs used in the first two iterations to evaluate the energy derivatives. As mentioned in the paragraph about Step 3 in Sect.9.6, later iterations use a fraction of the relevant bandwidth. Further, RKEY = 1 R1 indicates that the entries in Line 4 are the radii in atomic units rather than a percentage of the radius used in the original band calculation. 

A very simple version of this approach was used in early applications. An alchemical charging calculation was done using a distance-based cutoff for electrostatic interactions, either with a finite or a periodic model. Then a cut-off correction equal to the Born free energy, Eq. (38), was added, with the spherical radius taken to be = R. This is a convenient but ill-defined approximation, because the system with a cutoff is not equivalent to a spherical charge of radius R. A more rigorous cutoff correction was derived recently that is applicable to sufficiently homogeneous systems [54] but appears to be impractical for macromolecules in solution. 

The term aK2v", derived from reptation theory, describes the velocity-dependent energy necessary to fracture the bulk adhesive. K2 is the consistency which relates the viscosity to the shear rate for a non-newtonian fluid. a = TtraL fh", with r being the chain radius, L the chain length, a the density of chains crossing over the fracture plane, and h is the distance between the chain and reptation tube. 

Second, we expect that the strain energy per carbon should increase inversely proportional to the square of the nanotube radius[23]. Based on a continuum elastic model, Tibbetts[4] derived a strain energy for a thin graphitic nanotube of the general form ... 

For each atom type there are two parameters to be determined, the van der Waals radius and the atom softness, Rq and, It should be noted that since the van der Waals energy is calculated between pairs of atoms, but parameterized against experimental data, the derived parameters represent an effective pair potential, which at least partly includes many-body contributions. 

In deriving theoretical values for inter-ionic distances in ionic crystals the sum of the univalent crystal radii for the two ions should be taken, and corrected by means of Equation 13, with z given a value dependent on the ratio of the Coulomb energy of the crystal to that of a univalent sodium chloride type crystal. Thus, for fluorite the sum of the univalent crystal radii of calcium ion and fluoride ion would be used, corrected by Equation 13 with z placed equal to y/2, for the Coulomb energy of the fluorite crystal (per ion) is just twice that of the univalent sodium chloride structure. This procedure leads to the result 1.34 A. (the experimental distance is 1.36 A.). However, usually it is permissible to use the sodium chloride crystal radius for each ion, that is, to put z = 2 for the calcium... 

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