Partial wave scattering functions

The formalism of electron-atom scattering has been extensively dealt with elsewhere./27,28,29/ We shall only recall its main features here. Because of the assumed spherical symmetry, the partial-wave scattering approach is convenient. Namely, an incoming spherical wave h[2 kr) y/ (r), (—can scatter only into the outgoing spherical wave hf kr) Y/"(r) (here hf and hf2 are Hankel functions of the first and second kinds, k = 2n/h(2mE) i, E is the kinetic energy and r — r ). This occurs with amplitude t( (f is an element of the diagonal atomic <-matrix), which is related to the phase shifts 6l through... 

The phase shifts <5, are calculated by standard partial-wave scattering theory. It involves the electron-atom interaction potential of the muffin-tin model. There are a variety of ways to obtain this potential, which consists of electrostatic and exchange parts (spin dependence may be included, especially when the spin polarization of the outgoing electrons is of interest). One usually starts from known atomic wave functions within one muffin-tin sphere and spherically averages contributions to the total charge density or potential from nearby... 

We use s, p, and d partial waves, 16 energy points on a semi circular contour, 135 special k-points in the l/12th section of the 2D Brillouin zone and 13 plane waves for the inter-layer scattering. The atomic wave functions were determined from the scalar relativistic Schrodinger equation, as described by D. D. Koelling and B. N. Harmon in J. Phys. C 10, 3107 (1977). 

Fig. 17. The angle-dependent integrated opacity function dan(00 —> v = 0,1, f = 0 6, Eq, Jmax) versus Jmax computed for the experimental energy Eq = 1.200eV. This quantity is computed by restricting the partial wave sum in the DCS to the terms J < Jmax- The result is shown for forward and backward scattering to illustrate the J-contributions to scattering at different 0.

The prerequisite for an experimental test of a molecular model by quasi-elastic neutron scattering is the calculation of the dynamic structure factors resulting from it. As outlined in Section 2 two different correlation functions may be determined by means of neutron scattering. In the case of coherent scattering, all partial waves emanating from different scattering centers are capable of interference the Fourier transform of the pair-correlation function is measured Eq. (4a). In contrast, incoherent scattering, where the interferences from partial waves of different scatterers are destructive, measures the self-correlation function [Eq. (4b)]. 

The pair-correlation function for the segmental dynamics of a chain is observed if some protonated chains are dissolved in a deuterated matrix. The scattering experiment then observes the result of the interfering partial waves originating from the different monomers of the same chain. The lower part of Fig. 4 displays results of the pair-correlation function on a PDMS melt (Mw = 1.5 x 105, Mw/Mw = 1.1) containing 12% protonated polymers of the same molecular weight. Again, the data are plotted versus the Rouse variable. 

A partial-wave expansion of the scattering function F(ri) gives... 

Several other calculations of the first few partial-wave phase shifts for positron-helium scattering have been carried out using a variety of approximation methods in all cases, however, rather simple uncorrelated helium wave functions have been used. Drachman (1966a, 1968) and McEachran et al. (1977) used the polarized-orbital method, whereas Ho and Fraser (1976) used a formulation based on the static approximation, with the addition of several short-range correlation terms, to determine the s-wave phase shifts only. The only other elaborate variational calculations of the s-wave phase shift were made by Houston and Drachman (1971), who employed the Harris method with a trial wave function similar to that used by Humberston (1973, 1974), see equation (3.77), and with the same helium model HI. Their results were slightly less positive than Humberston s HI values, and are therefore probably less... 

The elastic scattering cross section must fall as the positron energy is increased above the threshold, and it will either rise or fall as the threshold is approached from below, depending on the value of l and on the phase shift at the threshold. Furthermore, because the s-wave contribution to crPs, considered as a function of the positron energy, has an infinite slope at the threshold energy EPs, equation (3.99), so too does energy dependence has the shape of either a cusp or a downward rounded step. All other partial-wave contributions to aei, however, continue through the threshold with no discontinuity of slope. 

To compute the potential matrix elements we use the partial-wave expansions of the Coulomb scattering functions in the analogue of (4.118). 

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