FOURIER-ANALYSIS OF THE COMPTON PROFILE - ATOMS AND MOLECULES

Recent work has shown that the one-dimensional projection of the electron momentum density, the Compton profile, can be usefully interpreted as a position space quantity. This has led to an examination of B(r), the Fourier transform of the momentum density. A number of theoretical results relating to this new observable are given. The wave-mechanical representation with (natural) orbitals is employed, and this forms the basis for the subsequent analysis of B(r). The relationship of B(r) to overlap integrals and more generally to other electron density functions is considered. Atomic wavefunctions for krypton are used to illustrate the potential of this new approach to the analysis of momentum density data. General expressions are derived for atoms and molecules, and the radial and angular dependence of B(r) for various orbitals is displayed. The possibility of extracting accurate bond lengths from B(r) is assessed, and an example is given using some recent theoretical data for the fluorine molecule. © 1979.