From molecular electron density to electron momentum density
- 1 June 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 29 (6) , 3402-3405
- https://doi.org/10.1103/physreva.29.3402
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 a 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 and . The Compton profiles and values thus obtained compare well with their wave-function and experimental counterparts.
Keywords
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