Bound excited states of atomic negative ions

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This brief review focuses on the physics and on the electronic structure theory and methods for the calculation of excited discrete states of atomic negative ions. These states are difficult to observe experimentally and, therefore, it is theory which in the past few years has taken the lead in predicting their existence and their properties (electron affinities, fine and hyperfine structure, relativistic autoionization, radiative autoionization, etc.). Our work toward the reliable calculation of such states and their properties has been carried out along the lines of a state-specific theory (SST) for the discrete as well as the continuous spectrum. According to SST, the aim is to obtain and apply, separately optimized, symmetry-adapted zeroth-order and one-, two-, three-etc. electron, virtual function spaces which are specific to the quantum-mechanical state or states involved in the problem. The SST for atoms is already developed at the Coulomb and Pauli-Breit levels, while a flexible, bound state, fully relativistic (Dirac-Breit) version is currently being tested. As examples of our approach to the calculation of wavefunctions and electron affinities, we present new results for excited bound states in Al-, Fe-, Mn- and Cu-. © 1989.

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Journal of Molecular Structure: THEOCHEM