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Localized orbitals for the oxygen and nitric oxide molecules

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Abstract

Localized orbitals are derived for the ground states of the oxygen and nitric oxide molecules by applying localization methods separately to the orbitals containing electrons of alpha- and betaspin. Both the intrinsic energy localization and the uniform localization methods are used. The resulting localized orbitals are in good agreement with the formulae suggested by Linnett.

Zusammenfassung

Für die Grundzustände der Moleküle O2 und NO werden lokalisierte Orbitale abgeleitet, indem die Lokalisierungsmethoden getrennt für die Orbitale mitα- undβ-Spin angewendet werden. Dabei werden sowohl die eigentlichen Energielokalisierungsmethoden als auch die gleichförmigen Lokalisierungsmethoden benutzt. Die erhaltenen lokalisierten Orbitale stimmen gut mit den von Linnett vorgeschlagenen Formeln überein.

Résumé

Obtention d'orbitales localisées pour l'état fondamental des molécules d'oxygène et d'oxyde nitreux par localisation indépendante des orbitales de spinα et des orbitales de spinβ. Emploi simultané de la localisation selon l'énergie intrinsèque et de la localisation uniforme. Les orbitales localisées résultantes sont en bon accord avec les formules suggérées par Linnett.

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Authors and Affiliations

  1. School of Molecular Sciences, University of Warwick, CV4 7AL, Coventry, England

    D. M. Hirst & Mary E. Linington

Authors
  1. D. M. Hirst

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  2. Mary E. Linington

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Hirst, D.M., Linington, M.E. Localized orbitals for the oxygen and nitric oxide molecules. Theoret. Chim. Acta 16, 55–62 (1970). https://doi.org/10.1007/BF01045967

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  • DOI: https://doi.org/10.1007/BF01045967

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