The phase amplitude method is used to reduce the radial Schrödinger equation to two separate differential equations, one for the phase and one for the amplitude. These functions are both smooth as opposed to the rapidly oscillating solution of the radial Schrödinger equation for electron energies in the kilovolt range. The partial-wave phase shifts were obtained rapidly by integrating the differential equations for the phase and amplitude numerically. Hartree-Fock and Thomas-Fermi-Dirac fields were used in the calculation. Results for argon and uranium are given in order to compare with previous results. It was found that the WKBJ approximation to the partial-wave phase shift is a good approximation for the energies used in electron diffraction. This rapid method of computing electron-scattering factors will make routine analysis of electron diffraction data more rapid as well as more exact.
J. Peacher and J. G. Wills, "Rapid Calculation of Electron Scattering Factors," Journal of Chemical Physics, vol. 46, no. 12, pp. 4809 - 4814, American Institute of Physics (AIP), Jun 1967.
The definitive version is available at https://doi.org/10.1063/1.1840639
International Standard Serial Number (ISSN)
Article - Journal
© 1967 American Institute of Physics (AIP), All rights reserved.
01 Jun 1967