Ionization of many-electron atoms by the action of two plasma models

The Hartree-Fock equations for many-electron atoms embedded in a plasma medium are solved using two different plasma models: (a) Debye-Htickel screening (DHS) potential and (b) exponential cosine screened Coulomb (ECSC) potential. Roothaan's approach is implemented for these models after solving the inherent difficulties to evaluate integrals where screening appears explicitly. A corresponding computer code was developed using the method of global basis sets (GBS). The reliability of this approach was verified by solving the Hartree-Fock equations through implementation of the finite-differences and finite-element grid methods and applied to two-electron atoms, yielding excellent agreement with the Roothaan-GBS (RGBS) method. The RGBS method was used to study the energy evolution and ionization threshold of several closed- and open-shell many-electron atoms embedded either in weak or strong DHS or ECSC plasma conditions. In all cases, a critical value of the screening length is obtained for which ionization is achieved, being systematically larger for DHS conditions, indicating the effect of a more repulsive ECSC potential. For He-like atoms in the ground state, we report a comprehensive set of accurate total energy data as a function of the screening constant using the Lagrange mesh method, which includes the electron correlation effects. The electron correlation energy is estimated using this data with reference to the RGBS estimates of energy as the Hartree-Fock energy. The variation of correlation energy as a function of screening constant under the different plasma potentials is rationalized in terms of a conjectured comparison theorem. Finally, a discussion on the effect of plasma strength on localization or delocalization of the electronic density derived from the RGBS method is presented in terms of changes in the Shannon entropy, yielding consistent results for delocalization close to the ionization threshold.

Automated summary

This study focuses on solving the Hartree-Fock equations for many-electron atoms using different plasma models, verifying the reliability of the method through experiments on two-electron atoms and obtaining consistent results. By investigating the variation of chemical reaction energy with screening length under different plasma conditions, as well as the impact of electron correlation energy, a rational explanation for the variation of correlation energy under different plasma potentials is provided.