1960
DOI: 10.1063/1.1730930
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Simple Configuration-Interaction Wave Functions. I. Two-Electron Ions: A Numerical Study

Abstract: The ground state energies of the two-electron ions from H— to Ne8+ are calculated for the simple wave function (1s1s′)+λ(2p)2 with optimized orbital exponents. The use of the difference between the calculated energy and the experimental energy as a function of the atomic number for accurate extrapolation is explored. The expectation values of the operators rn(n≥—2), δ(3)(r1), and δ(3)(r12) are compared with those obtained from more accurate wave functions.

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Cited by 180 publications
(113 citation statements)
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“…The vector R is the center of mass of the moving hydrogen subsystem at the end of reaction, ρ is the relative coordinate of electron 1 (transferred) in the hydrogen [described by the ground wave function ϕ 0 (ρ)], and r 2 is the relative coordinate of electron 2 in the He + subsystem (see details in [33,47] (2) we come to three-dimensional (ED) integrals for configuration interaction helium wave functions [49,50,52] and four-dimensional (4D) integrals for the function [51].…”
Section: Theory a General Formulasmentioning
confidence: 99%
See 1 more Smart Citation
“…The vector R is the center of mass of the moving hydrogen subsystem at the end of reaction, ρ is the relative coordinate of electron 1 (transferred) in the hydrogen [described by the ground wave function ϕ 0 (ρ)], and r 2 is the relative coordinate of electron 2 in the He + subsystem (see details in [33,47] (2) we come to three-dimensional (ED) integrals for configuration interaction helium wave functions [49,50,52] and four-dimensional (4D) integrals for the function [51].…”
Section: Theory a General Formulasmentioning
confidence: 99%
“…We acknowledge financial support from the Deutsche Forschungsgemeinschaft (DFG), [49] trial helium wave function, the dash-dotted blue line is the SPM [50] wave function, the solid black line [51] and the dotted green line [52] practically coincide.…”
Section: Acknowledgmentsmentioning
confidence: 99%
“…Three initial trial helium wave functions Φ He 0 are employed: a weakly correlated RoothaanHartree-Fock (RHF) [7] function, ε RHF 0 = −2.8617 a.u., a simple Silverman-Platas-Matsen (SPM) function [8] of the configuration interaction family, ε SPM 0 = −2.8952 a.u., and a strongly correlated function (CF) [9] which explicitly depends on the r 12 distance between the electrons in helium, ε …”
Section: Theorymentioning
confidence: 99%
“…Lastly, we have studied a simple configuration interaction wave function proposed by Silverman et al [20]:…”
Section: Theorymentioning
confidence: 99%