Ground and excited states of CaCH3, CaNH2, CaOH, and CaF through electron propagator calculations

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Abstract
Ground and excited state energies of CaCH3, CaNH2, CaOH, and CaF are obtained from electron propagator calculations of electron affinities of the corresponding cations at the optimized geometries of the neutral ground states. Feynman–Dyson amplitudes (FDA’s) describe the distribution of the least bound electron in various states. The ground states differ from the cations by the occupation of a one‐electron state dominated by Ca s functions. The next two FDA’s have π pseudosymmetry and the corresponding states have unpaired electrons in orbitals which display mixing between Ca p and d functions. Above these lies a σ pseudosymmetry FDA with nearly equal contributions from Ca d and p functions. Next one finds two FDA’s with δ pseudosymmetry. Higher excited states are also discussed.