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Abstract
SCF calculations have been performed in order to get information upon the ground and lowest excited states of manganese monoxide MnO and to study the bonding mechanism in this molecule. The ground state is found to be a 6Σ + state and configuration interaction calculations indicate that it is represented for more than 60% by the (8σ 2 9σ 4π 2 16 2) configuration. In this energy level, the closed shell 8σ orbital is the bonding orbital and the three open-shell orbitals are strongly localized on 3d(Mn). This open-shell structure on manganese 3d induces interesting analogies between the molecule and the manganese atom. SCF potential curves have been plotted in a diagram. The lowest excited states are found to be the observed A 6Σ + and a 6II state. The A 6Σ + - X 6 X 6Σ + transition is the charge-transfer 8σ « 10σ excitation. Rearrangements of orbitals in the excited states in order to maintain a Mn + (3d 5 4s) − O −(2p 5) gross structure are pointed out. The results are compared to those of earlier semi-empirical studies and found to be essentially different.
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