Theoretica chimica acta

, Volume 46, Issue 3, pp 205–221 | Cite as

An open-shell INDO study of models for the stabilized O ion in γ-irradiated alkaline ices

  • Andrew T. Pudzianowski
  • Robert N. Schwartz
Original Investigations

Abstract

Structural models for stabilized O in γ-irradiated alkaline ices are evaluated. INDO calculations on hydrated O indicate octahedral coordination and hydrogen bond orientations for the water molecules are preferred. INDO results for hydrated OH are compared with crystallographic data for NaOH hydrates: a scaling factor for calculated hydrogen bond lengths is developed and applied to hydrogen bonded O models. The hydrated O model is closely similar to the hydrated anions in KF · 4H2O, NaOH · 4H2O, and NaOH · 7H2O. A second model is developed, involving H3O+ along with H2O, in the O stabilization shell. Both models are discussed in terms of alkaline ice radiation chemistry.

Key words

O ion in irradiated alkaline ice 

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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Andrew T. Pudzianowski
    • 1
  • Robert N. Schwartz
    • 1
  1. 1.Department of ChemistryUniversity of Illinois at Chicago CircleChicagoUSA

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