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The shape of the ground and lowest two excited states of H2NO

Ricca, Alessandra
Hanus, Marc
Published in The 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 oxidesRadicalsGround statesExcited statesConfiguration interactionMolecular orbital methodGeometryShape
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RICCA, Alessandra et al. The shape of the ground and lowest two excited states of H2NO. In: The Journal of chemical physics, 1995, vol. 103, n° 1, p. 274-280. doi: 10.1063/1.469640 https://archive-ouverte.unige.ch/unige:2862

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Deposited on : 2009-09-21

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