The shape of the ground and lowest two excited states of H2NO
|Published in||Journal of Chemical Physics. 1995, vol. 103, no. 1, p. 274-280|
|Abstract||The structure of the ground and lowest two excited states of H2NO have been determined in large scale configuration interaction calculations using a multiconfiguration self-consistent description of the molecular orbitals. These treatments are based on a systematic building of the correlation contribution which has been designed to account for the characteristics of the nitroxide group. This approach shows that the aminoxyl functional group is more than a three electron group shared by two atoms, but, in fact, a nine electron entity. Our best estimate of the geometry of the ground electronic state, obtained after second-order configuration interaction using a large basis of atomic natural orbitals, is pyramidal. However, since the potential depth between 0° and 40° is lower or of the same order of magnitude as the estimated inversion frequency, the conclusion that this molecule behaves like a planar system is totally justified. The structure of the excited (n−pi*) and (pi−pi*) states have been determined and the transitions energies are in accordance with the experimental results on the highly substituted stable nitroxide radicals.|
|Keywords||Nitrogen oxides — Radicals — Ground states — Excited states — Configuration interaction — Molecular orbital method — Geometry — Shape|
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|Research group||Groupe Weber|
|RICCA, Alessandra et al. The shape of the ground and lowest two excited states of H2NO. In: Journal of Chemical Physics, 1995, vol. 103, n° 1, p. 274-280. https://archive-ouverte.unige.ch/unige:2862|