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Scientific article
English

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

Contributors

Ricca, Alessandra; Weber, Jacques; Hanus, Marc; Ellinger, Yves

Published in

The Journal of chemical physics, vol. 103, no. 1, p. 274-280

Publication date

1995

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

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

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

Identifiers

Journal ISSN

0021-9606
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Technical informations

Creation

21/09/2009 16:04:05

First validation

21/09/2009 16:04:05

Update

14/03/2023 15:12:14

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14/03/2023 15:12:14

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