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

Royal Society Open Science
Adam L BaskervilleHazel Cox

Abstract

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) wave function and the Hartree-Fock (HF) wave function are both determined using a Laguerre-based wave function. 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 counterintuitive 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 = 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-s...Continue Reading

References

Jul 1, 1992·Physical Review. a·I Porras, F J Gálvez
Jun 21, 2006·The Journal of Chemical Physics·Alexei M Frolov
Dec 18, 2013·The Journal of Chemical Physics·Andrew W KingHazel Cox
May 20, 2014·Physical Review Letters·C S EstienneG W F Drake
Feb 13, 2018·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Andrew W KingHazel Cox

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Citations

Mar 24, 2021·The Journal of Chemical Physics·Hugh G A Burton
May 20, 2021·Physical Review. E·Michael-Adán Martínez-SánchezK D Sen

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