From molecular electron density to electron momentum density

descriptionPublicationkeyboard_double_arrow_right Article 01 Jun 1984 English Publisher:American Physical Society (APS)Journal:Physical Review A, volume 29, pages 3,402-3,405 (issn: 0556-2791,

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Authors: Rajeev K. Pathak; Shridhar P. Gejji; Shridhar R. Gadre;

doi: 10.1103/physreva.29.3402

From molecular electron density to electron momentum density

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Abstract

The scope of the quasiclassical procedure previously used by us for estimating atomic-electron momentum densities exclusively from the knowledge of electron densities has been extended to diatomic molecules. This procedure yields spherically averaged molecular-electron momentum density from which the corresponding Compton profile and expectation values may be computed. The procedure has been tested for the molecules H/sub 2/ and N/sub 2/. The Compton profiles and values thus obtained compare well with their wave-functions and experimental counterparts.

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University of North Carolina at Chapel Hill
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