Abstract
Natural orbitals (NO) in momentum space, as well as correlated and independent particle model (IPM) radial momentum distributions, are presented for the 1S ground state of the Li+ ion. These are obtained by Fourier transformation of the position space one-particle (reduced) density matrix. The NO expansion of an accurate (97.6% of the correlation energy) configuration interaction (CI) wave function is used for determining the correlated distribution, while the IPM radial momentum distribution is obtained from the “best” analytical Restricted Hartree–Fock (RHF) orbitals of Roothaan, Sachs and Weiss.
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