Form Factor Function

For most commonly occurring particle shapes the scattered intensity due to this shape is available in an analytical expression for the form factor. Quite often the fitting of the data with respect to a form factor function can generate more accurate particle parameters than by using for instance the Guinier approximation. 

The band-structure code, called BAND, also uses STO basis sets with STO fit functions or numerical atomic orbitals. Periodicity can be included in one, two, or three dimensions. No geometry optimization is available for band-structure calculations. The wave function can be decomposed into Mulliken, DOS, PDOS, and COOP plots. Form factors and charge analysis may also be generated. 

Figure 2.19 Organization of polypeptide chains into domains. Small protein molecules like the epidermal growth factor, EGF, comprise only one domain. Others, like the serine proteinase chymotrypsin, are arranged in two domains that are required to form a functional unit (see Chapter 11). Many of the proteins that are involved in blood coagulation and fibrinolysis, such as urokinase, factor IX, and plasminogen, have long polypeptide chains that comprise different combinations of domains homologous to EGF and serine proteinases and, in addition, calcium-binding domains and Kringle domains.

The important information about the properties of smectic layers can be obtained from the relative intensities of the (OOn) Bragg peaks. The electron density profile along the layer normal is described by a spatial distribution function p(z). The function p(z) may be represented as a convolution of the molecular form factor F(z) and the molecular centre of mass distribution f(z) across the layers [43]. The function F(z) may be calculated on the basis of a certain model for layer organization [37, 48]. The distribution function f(z) is usually expanded into a Fourier series f(z) = cos(nqoz), where the coefficients = (cos(nqoz)) are the de Gennes-McMillan translational order parameters of the smectic A phase. According to the convolution theorem, the intensities of the (OOn) reflections from the smectic layers are simply proportional to the square of the translational order parameters t ... 

Once the wavelength dependence of the molecular form factor F(nqo) is known from the reasonable model of layer organization, the ratios r /ti may be calculated. The value of these ratios (for example, T2/T1, T3/T1) give a good guide to the sharpness of the distribution function f(z) - for an ideal crystal f(z) would be an array of delta-functions and T2 = Ti = = = 1. From the... 

In summary, the movement of a high-energy electron in a solid may be described by a set of three Equations (1), (4) and (6). From these equations we may conclude that for high-energy electron diffraction the problem of multiple elastic and inelastic scattering by a solid is entirely determined by two functions, i.e. (1) the Coulomb interaction potential averaged over the motion of the crystal particles (V(r)> and (2) the mixed dynamic form factor S(r, r, E) of inelastic excitations of the solid. 

Using the valence profiles of the 10 measured directions per sample it is now possible to reconstruct as a first step the Ml three-dimensional momentum space density. According to the Fourier Bessel method [8] one starts with the calculation of the Fourier transform of the Compton profiles which is the reciprocal form factor B(z) in the direction of the scattering vector q. The Ml B(r) function is then expanded in terms of cubic lattice harmonics up to the 12th order, which is to take into account the first 6 terms in the series expansion. These expansion coefficients can be determined by a least square fit to the 10 experimental B(z) curves. Then the inverse Fourier transform of the expanded B(r) function corresponds to a series expansion of the momentum density, whose coefficients can be calculated from the coefficients of the B(r) expansion. 

Image analysis can be used to determine a variety of morphometric parameters including area, Feret s diameter, Martin s diameter, aspect ratio (ratio of minimum to maximum Feret diameter), perimeter, length, width, and form factor (the ratio of area/[perimeter]2), which can be related to specific particle shapes. Some of these functions are illustrated in Fig. 10 [14]. In addition, quantitative methods have been developed to measure particle shape [2,15,16]. 

The two-point correlation function has been worked out explicitly by Berkolaiko et.al. (2001) and has been shown to coincide with the statistics of so-called Seba billiards, that is, rectangular billiards with a single flux line. The first few terms in a power series expansion of the form factor have been derived by Kottos and Smilansky (1999) and Berkolaiko and Keating (1999) and yield... 

In Eq. (37) soft external and a fields, carrying momentum q p l. were assumed. Then, they are present inside of the form-factor F in above mentioned form. If v, a external fields are flavor matrices then form-factor F also becomes matrix Nf x Nf. So, we get the partition function Z[m,V], where W are multi-quark interaction terms in the presence of current quark mass m and external fields V. 

The form factor term, P(q), contains information on the distribution of segments within a single dendrimer. Models can be used to fit the scattering from various types of particles, common ones being a Zimm function which describes scattering from a collection of units with a Gaussian distribution (equation (3a)), a... 

The empirical approach [7] was by far the most fruitful first attempt. The idea was to fit a few Fourier coefficients or form factors of the potential. This approach assumed that the pseudopotential could be represented accurately with around three Fourier form factors for each element and that the potential contained both the electron-core and electron-electron interactions. The form factors were generally fit to optical properties. This approach, called the Empirical Pseudopotential Method (EPM), gave [7] extremely accurate energy band structures and wave functions, and applications were made to a large number of solids, especially semiconductors. [8] In fact, it is probably fair to say that the electronic band structure problem and optical properties in the visible and UV for the standard semiconductors was solved in the 1960s and 1970s by the EPM. Before the EPM, even the electronic structure of Si, which was and is the prototype semiconductor, was only partially known. 

Fig. 4. Generalized Kratky plot of the experimental form factor of an 18-arm PI star (points) solid line fit to the Benoit function, Eq. (23) dashed line fit to the RG curve described in [66]. Reprintedwith permission from [67]. Copyright (1994) American Chemical Society...

In the case of finite star chains with very high functionality, the units are concentrated near and in the star core. Therefore, their theoretical behavior can approximately be described by a rigid sphere [2]. The form factor of a sphere presents a series of oscillations. The experimental data of stars with 128 arms [67] show a smooth function covering the first two oscillations of the sphere, followed by a peak coincident with the third oscillation and the asymptotic behavior for high q previously described for stars of lower functionalities. It seems that the chain resembles a soft spherical core with a peripheral region of considerably smaller density. 

A reasonable approximation for the pair correlation function of the j8-process may be obtained in the following way. We assume that the inelastic scattering is related to imcorrelated jumps of the different atoms. Then all interferences for the inelastic process are destructive and the inelastic form factor should be identical to that of the self-correlation function, given by Eq. 4.24. On... 

Fig. 4.28 a Form factor associated to the ds-unit of PB, which is schematically represented in the inset, b and c show the Q-dependence of the amplitude of the relative quasi-elastic contribution of the j -process to the coherent scattering function obtained for rotations of the ds-unit around an axis through the centre of mass of the unit and through the main chain, respectively, for different angles 30° (empty diamond), 60° (filled diamond), 90° (empty triangle) and 120° (filled triangle). The static structure factor S(Q) at 160 K [123] is shown for comparison (dashed-dotted line) (Reprinted with permission from [133]. Copyright 1996 The American Physical Society)... 

Below the ODT such a label highlights the polymer-polymer interface. A main peak around Q" =0.02 A" corresponding to a lamellar periodocity 2 n/diain with di j =3l5 A is observed. Its visibility results from the asymmetric nature of the diblock. We note the existence of a second order peak, which is well visible at Todt=433 K. At large Q>Q the scattering is dominated by the form factor of the PEP-label in the environment of the deuterated monomers at the interface. This form factor may be described by a Debye function A)ebye( ) (Eq. 3.23). The absolute cross-section for these labels is given by ... 

In addition to this, average properties like (r > or (/> ) play a special role in the formulation of bounds or approximations to different properties like the kinetic energy [4,5], the average of the radial and momentum densities [6,7] and p(0) itself [8,9,10] they also are the basic information required for the application of bounds to the radial electron density p(r), the momentum one density y(p), the form factor and related functions [11,12,13], Moreover they are required as input in some applications of the Maximum-entropy principle to modelize the electron radial and momentum densities [14,15],... 

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