The application of the Floating Spherical Gaussian Orbital (FSGO) method for polymers to the calculation of X-ray structure factors is described. The use of off-atomic centered basis functions provides a good description of the bonding density for small values of (sin θ)/λ and gives results in excellent agreement with those obtained by the usual atomic scattering factors for large values of (sin θ)/λ.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry