Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn
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- Osanai, Y., Ishikawa, H., Miura, N. et al. Theor Chem Acc (2001) 105: 437. doi:10.1007/s002140000234
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Configuration interaction calculations were carried out for neutral ground and excited states and positively and negatively ionized states of the V, Cr and Mn atoms. Energy convergence with respect to systematic expansion of both the one-electron and configuration bases was investigated for valence correlation. Contributions from core electrons to the differential correlation energies and relativistic effects were evaluated separately. Assuming additivity of these contributions, excitation energies, electron affinities and ionization potentials of the atoms were obtained. All calculated values were in excellent agreement with the observed values within a deviation of 0.056 eV except for the electron affinity of the V atom, which had a calculated value 0.110 eV larger than the experimental value.