A Floating Spherical Gaussian Orbital (FSGO) model for polymers: calculation of X-ray diffraction structure factors

J. M. André*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)367-370
Number of pages4
JournalChemical Physics
Volume20
Issue number3
DOIs
StatePublished - Mar 15 1977

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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