Averaged electron densities of the helium-like atoms

preprint2019arXivOpen access

Abstract

Different kinds of averaging of the wavefunctions/densities of the two-electron atomic systems are investigated. Using the Pekeris-like method, the ground state wave functions ΨΨ of the helium-like atoms with nucleus charge 1≤Z≤51\leq Z\leq5 are calculated in a few coordinate systems including the hyperspherical coordinates {R,α,θ}\left\{R,α,θ\right\}. The wave functions Ψav(R)Ψ_{av}(R) of the hyperspherical radius RR are calculated numerically by averaging ΨΨ over the hyperspherical angles αα and θθ. The exact analytic representations for the relative derivatives Ψav′(0)/Ψav(0)Ψ_{av}'(0)/Ψ_{av}(0) and Ψav′′(0)/Ψav(0)Ψ_{av}''(0)/Ψ_{av}(0) are derived. Analytic approximations very close to the actual Ψav(R)Ψ_{av}(R) are obtained. Using actual wave functions ΨΨ, the one-electron densities ρ(r)ρ(r) are calculated as functions of the electron-nucleus distance rr. The relevant derivatives ρ′(0)/ρ(0)ρ'(0)/ρ(0) and ρ′′(0)/ρ(0)ρ''(0)/ρ(0) characterizing the behavior of ρ(r)ρ(r) near the nucleus are calculated numerically. Very accurate analytical approximations, representing the actual one-electron density both near the nucleus and far away from it, are derived. All the analytical and numerical results are supplemented with tables and graphs.

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