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

J. M. André; J. L. Brédas

doi:10.1016/0301-0104(77)87025-0

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

J. M. André^*, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	367-370
Number of pages	4
Journal	Chemical Physics
Volume	20
Issue number	3
DOIs	https://doi.org/10.1016/0301-0104(77)87025-0
State	Published - Mar 15 1977
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0301-0104(77)87025-0

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

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.",

author = "Andr{\'e}, {J. M.} and Br{\'e}das, {J. L.}",

year = "1977",

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doi = "10.1016/0301-0104(77)87025-0",

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T2 - calculation of X-ray diffraction structure factors

AU - André, J. M.

AU - Brédas, J. L.

PY - 1977/3/15

Y1 - 1977/3/15

N2 - 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.

AB - 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.

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U2 - 10.1016/0301-0104(77)87025-0

DO - 10.1016/0301-0104(77)87025-0

M3 - Article

AN - SCOPUS:0010724557

SN - 0301-0104

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JO - Chemical Physics

JF - Chemical Physics

IS - 3

ER -

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

Abstract

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