Calculations of sub-μhartree accuracy employing explicitly correlated Gaussian lobe functions produce comprehensive data on the energy E(ω), its components, and the one-electron properties of the two lowest-energy states of the three-electron harmonium atom. The energy computations at 19 values of the confinement strength ω ranging from 0.001 to 1000.0, used in conjunction with a recently proposed robust interpolation scheme, yield explicit approximants capable of estimating E(ω) and the potential energy of the harmonic confinement within a few tenths of μhartree for any ω ⩾ 0.001, the respective errors for the kinetic energy and the potential energy of the electron-electron repulsion not exceeding 2 μhartrees. Thanks to the correct ω → 0 asymptotics incorporated into the approximants, comparable accuracy is expected for values of ω smaller than 0.001. Occupation numbers of the dominant natural spinorbitals and two different measures of electron correlation are also computed.
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Research Article| May 21 2012
The three-electron harmonium atom: The lowest-energy doublet and quadruplet states
Jerzy Cioslowski, Krzysztof Strasburger, Eduard Matito; The three-electron harmonium atom: The lowest-energy doublet and quadruplet states. J. Chem. Phys. 21 May 2012; 136 (19): 194112. https://doi.org/10.1063/1.4717461
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