Binding energy of F(H2O)- and the simulation of fluoride water clusters using a hybrid QM/MM (fluctuating charge) potential

Richard A. Bryce, Mark A. Vincent, Ian H. Millier

    Research output: Contribution to journalArticlepeer-review

    Abstract

    High-level ab initio calculations have been used to determine the binding energy of F(H2O)-. A value of -27.3 kcal/mol has been obtained, which is considerably greater than the experimental value near -23 kcal/ mol. The new theoretical value is used to parametrize a hybrid quantum mechanical (QM)/molecular mechanical (MM) potential in which F- is described at a high level of quantum mechanics and H2O is modeled with a fluctuating charge MM potential. Static and dynamic calculations of F(H2O)4- are carried out using this hybrid QM/MM potential. Static calculations using both full electronic structure methods and the hybrid potential predict a range of interior and surface structures within 2 kcal/mol, while molecular dynamics simulation at 300 K using the hybrid potential suggests that a range of structures will be observed.
    Original languageEnglish
    Pages (from-to)4094-4100
    Number of pages6
    JournalJournal of Physical Chemistry A
    Volume103
    Issue number20
    Publication statusPublished - 20 May 1999

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