부산대학교 도서관

Employing H-like spin-orbitals (SOs) in electronic structure theory is a long-awaited quantum problem as the analytical integral of Coulomb interaction is very difficult to solve for one-center many-electron (1c-ne) system. He-isoelectronic ions become a benchmark. Complexity grows fast for Period-II s- and p-block elements with increasing number of electrons. Moreover, Hartree-Fock Self-Consistent Field (SCF) and post Hartree-Fock SCF theories generally make use of closed-shell, restricted and unrestricted open-shell single configurations (SCs) but actual electronic bound states urge for multiconfigurations (MCs). After Born-Oppenheimer (BO) approximation, utilization of associated Laguerre polynomial/Whittaker-M function basis sets of H-like SOs for the Coulomb Green ′ s function among electrons furnishes analytical, terminable, simple and finitely summed integrals in terms of Lauricella functions. MCs complying with so-called ground, singly and multiply excited states incurring s- and p-SOs are constructed to capture monopole and dipole factors only. However, we believe that quadrupole and higher order poles can be achieved as a product of angular integrals using Wigner 3-j symbols and closed forms of radial integrals. We have observed good agreement among literature and exact ground state energies (GSEs) of He-isoelectronic ions and Period-II elements with both their so-called ground electronic configurations as well as MCs. For certain elements, we have found satisfactory results for ionization energies (IEs). [ABSTRACT FROM AUTHOR]