Radial Momentum Distributionsand Compton Profiles. TheBe Atom Ground State
- 1 January 1972
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 5 (1), 114-125
- https://doi.org/10.1103/physreva.5.114
Abstract
The natural orbitals (NO) obtained from Be atom ground-state wave functions which incorporate various amounts of the correlation energy are Fourier transformed to momentum space in order to obtain radial momentum distributions . Momentum distributions calculated from several analytical restricted Hartree-Fock (RHF) wave functions are also presented. Correlated and RHF Compton profile values are found to be in better agreement than the corresponding values. In the "valence shell" portion of the distribution, relative differences as large as 25% are observed between correlated and RHF values, whereas in the "core" portion of the correlated and RHF values are in relatively good agreement. The virial theorem is used to explain the differences observed between correlated and RHF distributions. Basis set effects are found to be negligible in comparison with correlation effects. The present calculations indicate that much of the discrepancy between correlated and RHF values, at least for the Be ground state, is due to the "near-degeneracy" effect. They also demonstrate that the node found when examining the long-range behavior of the RHF orbital in position space is of a spurious nature.
Keywords
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