Transition states and rate constants for ion-molecule association. II. Li++(CH3)2O→Li+[(CH 3)2O]

Scott R. Vande Linde, Sandra L. Mondro, William L. Hase

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Canonical variational transition state theory is used to study the kinetics of Li++(CH3)2O association. Transition states and rate constants are calculated for a complete analytic potential energy surface which includes all inter- and intramolecular coordinates, and for an ion-dipole/ion-induced-dipole two-body potential. These surfaces have a single transition state at each temperature. Anisotropy in the polarizability is found to have a negligible effect on the association transition states and rate constants. The canonical variational transition state theory rate constants are in good agreement with those calculated by other formalisms.

Original languageEnglish
Pages (from-to)1348-1355
Number of pages8
JournalThe Journal of Chemical Physics
Issue number3
StatePublished - 1987


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