Data from: Electron correlation in Li+, He, H- and the critical nuclear charge system Z_C: energies, densities and Coulomb holes

Published on 2018-11-07T14:07:10Z (GMT) by
This paper presents high accuracy correlation energies, intracule densities and Coulomb hole(s) for the lithium cation, helium, hydride ion and the system with the critical nuclear charge, Z_C, for binding two electrons. The fully-correlated (FC) wavefunction and the Hartree-Fock (HF) wavefunction are both determined using a Laguerre-based wavefunction. It is found that for the lithium cation and the helium atom a secondary Coulomb hole is present, in agreement with a previous literature finding, confirming a counter-intuitive conclusion that electron correlation can act to bring distant electrons closer together. However, no evidence for a tertiary Coulomb hole is found. For the hydride anion and the system just prior to electron detachment only a single Coulomb hole is present and electron correlation decreases the probability of finding the electrons closer together at all radial distances. The emergence of a secondary Coulomb hole is investigated and found to occur between Z = Z = 1.15 and Z = 1.20. The FC and HF energies and intracule densities (in atomic units) used to calculate the correlation energy and Coulomb hole respectively, are accurate to at least the nano-scale for helium and the cation and at least the micro-scale for the anions.

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Baskerville, Adam; King, Andrew; Cox, Hazel (2018): Data from: Electron correlation in Li+, He, H- and the critical nuclear charge system Z_C: energies, densities and Coulomb holes. figshare. Collection.