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Title

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

Authors
Ricca, Alessandra
Hanus, Marc
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 oxidesRadicalsGround statesExcited statesConfiguration interactionMolecular orbital methodGeometryShape
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Research group Groupe Weber
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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

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Deposited on : 2009-09-21

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