Variational calculations of correlated wavefunctions and energies for ground, low-lying as well as highly excited discrete states in many-electron atoms using a new atomic structure theory including electron correlation

Abstract

The authors have calculated to a high degree of accuracy correlated wavefunctions and their corresponding energies containing all the non-dynamical correlations of the non-closed shell many-electron theory by Sinanoglu and co-workers (1970). Ground as well as highly excited states of atoms and ions with three to nine electrons from beryllium to silicon are considered. Special care is applied to obtain wavefunctions of highly excited hole-states having lower states of the same symmetry, like Be I 1s² 2p^{2 1}S, B I 1s² 2s 2p^{2 2}S, O I 1s² 2s 2p^{5 3}P⁰, F II 1s² 2s 2p^{5 1}P⁰ and others. The methods, presented in reasonable detail, yield correlated wavefunctions accurate to approximately 0.001 au readily applicable to transition probabilities, hyperfine structure, spin-orbit coupling and other properties. Accurate wavelengths, term-splitting ratios and multiplet oscillator strengths for lines in highly ionized silicon, are given as an example of the applicability of the wavefunctions and energies obtained.