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A study of hydrogen bond strengths of neutral water clusters (H2O) n using modified MNDO

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Abstract

Semi-empirical molecular orbital methods proposed up to now seriously fail to describe hydrogen bonded systems associated with (H2O) n . A new scheme of parametrization using a semi-empirical method is proposed. We tested hydrogen bonding associated with the water clusters (H2O) n . The results are found to be close to ab initio Hartree-Fock quality, indicating a good promise for studying hydrogen-bonding systems other than O-H...O moiety.

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Authors and Affiliations

  1. Department of Physics and Graduate Center for Cloud Physics Research, University of Missouri-Rolla, 65401, Rolla, MO, USA

    S. H. Suck Salk, T. S. Chen, D. E. Hagen & C. K. Lutrus

Authors
  1. S. H. Suck Salk
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  2. T. S. Chen
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  3. D. E. Hagen
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  4. C. K. Lutrus
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Salk, S.H.S., Chen, T.S., Hagen, D.E. et al. A study of hydrogen bond strengths of neutral water clusters (H2O) n using modified MNDO. Theoret. Chim. Acta 70, 3–10 (1986). https://doi.org/10.1007/BF00531146

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  • DOI: https://doi.org/10.1007/BF00531146

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