Recently developed approximations in <i>ab initio</i> electron propagator theory are especially efficient and accurate in calculating electron affinities of molecules and electron detachment energies of anions. This approach involves an energy-dependent, non-local, one-electron operator whose eigenvalues equal electron binding energies that include orbital-relaxation and electron-correlation effects and whose eigenfunctions are Dyson orbitals. Numerical tests of the P3+, NR2 and BDT methods demonstrate their computational and conceptual advantages over other approaches. In addition to providing accurate predictions on various spectral probes of valence-bound anions, these methods also generate precise data on negatively charged species that would not be bound except for strong electron correlation.  Examples include newly discovered double-Rydberg anions, diffuse and valence excited states of fullerides and unprecedented kinds of multiply charged species.

Electron propagator theory and correlation-bound anions

253rd National Meeting (2017)

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