Transition states and rate constants for ionndash;molecule association. II. Li++(CH3)2Orarr;Li+lsqb;(CH3)2Orsqb;

摘要

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 interhyphen; and intramolecular coordinates, and for an ionndash;dipole/ionndash;inducedhyphen;dipole twohyphen;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.