title: High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems.
abstract: Benchmark results for electron densities in the ground states of Li(-), Be, C(2+), Ne(6+), and Ar(14+) have been generated from very accurate variational wave functions represented in terms of extensive basis sets of exponentially correlated Gaussian functions. For Ne(6+), and Ar(14+), the upper bounds to the energies improve over previous results known from the literature. For the remaining systems our bounds are from 0.1 to 1.1 μhartree higher than the most accurate ones. We present in graphical and, partially, numerical form results both for the radial electron densities and for the difference radial density distributions (DRD) (defined with respect to the Hartree-Fock radial density) that highlight the impact of correlation effects on electron densities. Next, we have employed these DRD distributions in studies of the performance of several broadly used orbital-based quantum-chemical methods in accounting for correlation effects on the density. Our computed benchmark densities for Be have been also applied for testing the possibility of using the mathematically strict result concerning exact atomic electron densities, obtained by Ahlrichs et al. [Phys. Rev. A 23, 2106 (1981)], for the determination of the reliability range of computed densities in the long-range asymptotic region. The results obtained for Be are encouraging.
authors: Faculty of Chemistry, A. Mickiewicz University, Poznań, Poland.
authors: J
authors: J
authors: Komasa
authors: R
authors: R
authors: Słupski
authors: K
authors: K
authors: Jankowski
authors: J
authors: J
authors: Wasilewski
authors: A M
authors: AM
authors: Teale
mesh_terms: D001608:Beryllium / Q000737:chemistry*; D004583:Electrons; D011789:Quantum Theory
chemical_list: D001608:Beryllium