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X-ray Bragg scattering in the Born-Oppenheimer approximation

X-ray Bragg scattering in the Born-Oppenheimer approximation It is shown that for any type of motion of atomic nuclei the following hold in the Born-Oppenheimer approximation of the wave functions: (1) the structure factors for the Bragg intensities are given by the Fourier transform of the average density in the unit cell, (2) for the Bragg intensities, the Boltzmann weight factor of a thermal state appears as a factor of the amplitude (and not of the intensity). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography International Union of Crystallography

X-ray Bragg scattering in the Born-Oppenheimer approximation

X-ray Bragg scattering in the Born-Oppenheimer approximation


Abstract

It is shown that for any type of motion of atomic nuclei the following hold in the Born-Oppenheimer approximation of the wave functions: (1) the structure factors for the Bragg intensities are given by the Fourier transform of the average density in the unit cell, (2) for the Bragg intensities, the Boltzmann weight factor of a thermal state appears as a factor of the amplitude (and not of the intensity).

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Publisher
International Union of Crystallography
Copyright
Copyright (c) 1979 International Union of Crystallography
ISSN
0567-7394
DOI
10.1107/S0567739479000723
Publisher site
See Article on Publisher Site

Abstract

It is shown that for any type of motion of atomic nuclei the following hold in the Born-Oppenheimer approximation of the wave functions: (1) the structure factors for the Bragg intensities are given by the Fourier transform of the average density in the unit cell, (2) for the Bragg intensities, the Boltzmann weight factor of a thermal state appears as a factor of the amplitude (and not of the intensity).

Journal

Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General CrystallographyInternational Union of Crystallography

Published: Mar 1, 1979

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