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Charge distributions in water and ion-water clusters

  1. Author:
    Rashin, A. A.
    Topol, I. A.
    Tawa, G. J.
    Burt, S. K.

  2. Author Address

    BioChemComp Inc, 543 Sagamore Ave, Teaneck, NJ 07666 USA. BioChemComp Inc, Teaneck, NJ 07666 USA. NCI, Frederick Canc Res & Dev Ctr, SAIC Frederick, Adv Biochem Comp Ctr, Frederick, MD 21702 USA. Rashin AA BioChemComp Inc, 543 Sagamore Ave, Teaneck, NJ 07666 USA.
    1. Year: 2001
  2. Journal: Chemical Physics Letters
    1. 335
    2. 3-4
    3. Pages: 327-333
  4. Type of Article: Article
  1. Abstract:

    We applied sequential atomic multipole fitting and the Gauss electric field flux theorem to calculate total molecular charge, charge distribution and charge transfer in a number of water, ion, and ion-water clusters. We have found that: (a) charge redistribution upon formation of ionic and of hydrogen bonds are similar and they are drastically different in covalent bonding; (b) polarization accounts for charge re- distribution upon formation of ionic or hydrogen bonds without invoking a charge transfer; (c) the 'charge leak' from molecular cavities, encountered in the hydration theories, is usually compensated by the electron density of the surrounding water; (d) the flux theorem provides alternative means of defining atomic radii in molecules in solution or clusters. (C) 2001 Elsevier Science B.V. All rights reserved.

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