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• W2077242505 abstract "The natural orbitals (NO) obtained from $^{1}S$ 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 ${J}_{0}(p)$. Momentum distributions calculated from several analytical restricted Hartree-Fock (RHF) wave functions are also presented. Correlated and RHF Compton profile values $J(q)$ are found to be in better agreement than the corresponding ${I}_{0}(p)$ values. In the valence shell portion of the ${I}_{0}(p)$ distribution, relative differences as large as 25% are observed between correlated and RHF values, whereas in the core portion of ${I}_{0}(p)$ the correlated and RHF values are in relatively good agreement. The virial theorem is used to explain the differences observed between correlated and RHF ${I}_{0}(p)$ 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 ${I}_{0}(p)$ values, at least for the $^{1}S$ Be ground state, is due to the $2sensuremath{-}2p$ near-degeneracy effect. They also demonstrate that the node found when examining the long-range behavior of the RHF $1s$ orbital in position space is of a spurious nature." @default.
• W2077242505 created "2016-06-24" @default.
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• W2077242505 date "1972-01-01" @default.
• W2077242505 modified "2023-10-18" @default.
• W2077242505 title "Radial Momentum Distributions<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>I</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mn /><mml:mo>(</mml:mo><mml:mi>p</mml:mi><mml:mo>)</mml:mo><mml:mn /></mml:math>and Compton Profiles<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>J</mml:mi><mml:mo>(</mml:mo><mml:mi>q</mml:mi><mml:mo>)</mml:mo><mml:mn /></mml:math>. …" @default.
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• W2077242505 doi "https://doi.org/10.1103/physreva.5.114" @default.
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