Abstract
The scattering power for the X-ray crystallographic experiment is the Fourier transform of the electron density. This can be cast into a quantum formalism by representing the density as the elements of the 1-electron density matrix. The condition that a 1-density matrix come from a wave function is ensured by requiring that its eigen-values fall in the range between zero and one. A particular case we have studied because it is a most important first approximation is that of a single determinant of molecular orbitals. This case is completely characterized by idempotency of the density matrix. Measured X-ray intensities may be used to fix the elements of the density matrix. Specific applications of this idea are presented. In particular we consider (1) open shell systems and (2) Bloch orbital representations.
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© 1982 Plenum Press, New York
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Frishberg, C.A., Goldberg, M.J., Massa, L.J. (1982). Quantum Model of the Coherent Diffraction Experiment: Recent Generalizations and Applications. In: Coppens, P., Hall, M.B. (eds) Electron Distributions and the Chemical Bond. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-3467-5_4
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DOI: https://doi.org/10.1007/978-1-4613-3467-5_4
Publisher Name: Springer, Boston, MA
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