Calculation of the Hartree–Fock Energies for p-Type Shells of Some Negative Ions
DOI:
https://doi.org/10.15407/ujpe71.1.3Keywords:
Schr¨odinger equation, atomic properties, negative ion, Hartree–Fock energiesAbstract
The energies of the subshells (2p, 3p) and selected atomic properties of several negative ions (S(−1), Cl(−1), K(−1), and Sc(−1)) were calculated within the Hartree–Fock approximation. The energies were evaluated for the atomic number 16 ≤ Z < 21. The study showed that the estimates used to calculate the atomic properties using this method were accurate. The functions D(r1) and f(r12), which describe the probability of finding a single electron and two electrons separated by a distance r12, respectively, were studied, and the values of the Hartree–Fock expectations ⟨rn12⟩, ⟨rn1⟩ were studied, where n is the value between –2 to 2. The expected energy value is ⟨EHF⟩, ⟨VT⟩, ⟨Ven⟩, ⟨Vee⟩ and ⟨T⟩ were calculated. We can conclude that the increasing of an atomic number leads to the increasing of all the studied energies of the elements under consideration. All functions were standard. The Mathcad 2014 application was used to program the equations. Regarding the computations, they were all done in atomic units (a.u).
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