Dynamics of ion solvation. Li++H2O→Li +(H2O)

William L. Hase, Da Fei Feng

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30 Scopus citations


The classical trajectory method has been used to calculate the primary cross section for Li+ + H2O recombination versus relative translational energy. The criterion used for the formation of a vibrationally and rotationally excited Li+(H2O)* cluster is the presence of more than one inner turning point in the Li+ + H 2O relative distance. As the relative translational energy is increased, there is a dramatic decrease in the primary cross section. It is 542 Å2 at Erel = 0.5 kcal/mole and essentially zero at Erel = 5.0 kcal/mole. The results are discussed in terms of the inefficiency of intramolecular energy transfer from the Li+ + H 2O relative motions to the H2O vibrational and rotational degrees of freedom.

Original languageEnglish
Pages (from-to)738-744
Number of pages7
JournalThe Journal of Chemical Physics
Issue number2
StatePublished - 1981


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