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Ab initio MO-SCF calculation on a model of anomalous water

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Abstract

Ab initio calculations are carried out on the planar hexamer model of anomalous water using a variety of basis sets. The results are compared to results of similar calculations on free water and water in the ice I-like puckered ring configurations.

Zusammenfassung

Es werden ab initio-Rechnungen für das planare Hexamer-Modell von anomalem Wasser unter Verwendung mehrerer BasissÄtze durchgeführt. Die Ergebnisse werden mit Resultaten Ähnlicher Rechnungen über freies Wasser und Wasser in der I-Eis Ähnlichen Konfiguration verzerrter Ringe verglichen.

Résumé

Calculs ab initio sur le modèle hexamérique plan de l'eau anormale en utilisant différentes bases. Les résultats sont comparés à ceux de calculs similaires sur l'eau libre et sur l'eau dans une configuration cyclique compacte analogue à celle de la glace I.

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References

  1. The Russian research is reviewed in: Deryagin, B. V.: Discuss. Faraday Soc. 42, 109 (1966), and Deryagin, B. V., Churayev, N. V.: Priroda 4, 16 (1968) [translated in Joint Publication Research Service No. 45, p. 989 (1968).

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Authors and Affiliations

  1. Department of Chemistry, University of Missouri, 65201, Columbia, Missouri

    J. R. Sabin, R. E. Harris & T. W. Archibald

  2. Department of Chemistry, Princeton University, 08540, Princeton, New Jersey

    P. A. Kollman & L. C. Allen

  3. Quantum Theory Project Nuclear Science Building, University of Florida, Gainesville, Florida, USA

    J. R. Sabin

Authors
  1. J. R. Sabin
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  2. R. E. Harris
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  3. T. W. Archibald
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  4. P. A. Kollman
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  5. L. C. Allen
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Sabin, J.R., Harris, R.E., Archibald, T.W. et al. Ab initio MO-SCF calculation on a model of anomalous water. Theoret. Chim. Acta 18, 235–238 (1970). https://doi.org/10.1007/BF00527337

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  • DOI: https://doi.org/10.1007/BF00527337

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