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Energy-Term Calculations with Hellmann-Type Pseudopotential

Levente Szász, George McGinn

Open publisher page 95 citations

Abstract

The Hellmann pseudopotential method is used to calculate the energies of the ground states of the atoms Mg, Ca, Sr, Ba, Ra, Zn, Cd, and Hg. Two different types of wavefunctions were employed for the valence electrons: wavefunctions of Hylleraas type explicitly containing r12, and a superposition of the configurations (1s)2 1S and (2p)2 1S. The agreement between the calculated and empirical energies is very good. The results are better with the superposition of configurations than with the wavefunction containing r12.

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What this paper is about

The Hellmann pseudopotential method is used to calculate the energies of the ground states of the atoms Mg, Ca, Sr, Ba, Ra, Zn, Cd, and Hg. Two different types of wavefunctions were employed for the valence electrons: wavefunctions of Hylleraas type explicitly containing r12, and a superposition of the configurations (1s)2 1S and (2p)2 1S. The agreement between the calculated and empirical energies is very good. The results are better with the superposition of configurations than with the wavefunction containing r12.

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OpenAlex reports 95 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available abstract

The Hellmann pseudopotential method is used to calculate the energies of the ground states of the atoms Mg, Ca, Sr, Ba, Ra, Zn, Cd, and Hg. Two different types of wavefunctions were employed for the valence electrons: wavefunctions of Hylleraas type explicitly containing r12, and a superposition of the configurations (1s)2 1S and (2p)2 1S. The agreement between the calculated and empirical energies is very good. The results are better with the superposition of configurations than with the wavefunction containing r12.

Key concepts: Pseudopotential, Wave function, Superposition principle, Atomic physics, Valence electron, Valence (chemistry), Electron, Type (biology)

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