Partial wave analysis of the momentum density

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Abstract
It is shown that a partial wave analysis provides a useful partitioning of the momentum density—especially for linear molecules. Convergence studies on 21 linear molecules indicate that such an expansion converges particularly rapidly for small momentum p and less rapidly for large momentum. If attention is restricted to the valence region (small p) alone, then all qualitative features of the anisotropic momentum density can be described by merely four partial waves. Empirical rules are given which enable one to predict the qualitative small p behavior of the contributions of various types of canonical molecular orbitals to these chemically dominant partial waves.

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