MINIMUM ENERGY COORDINATES OF SOME $XO^{3}$ MOLECULES AND IONS
Date
1977
Authors
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Publisher
Ohio State University
Abstract
Minimum energy coordinates provide a quadratic approximation to the minimum energy path for unimolecular dissociation when a bond stretching coordinate is $distorted.^{1}$ A minimum energy coordinate describes the changes in molecular structure required to minimize the potential energy after one of the bonds is stretched, and thus can be used to predict the geometry of the molecular fragment resulting from bond cleavage. This approach has been used with success to provide a picture of the geometrical changes that accompany unimolecular dissociation of some $XO_{3}$- type molecules and ions. With the exception of $SO_{3}$, excellent agreement between the predicted geometry and the observed structures of the resulting $XO_{2}$ fragments has been found. The species considered are $BO_{3}^{---}, CO_{3}^{--}, NO_{3}^{-}, SO_{3}$, and $PO_{3}$.$^{1}$ B. I. Swanson, J. Am. Chem. Soc. 98, 3067 (1976). This work was supported by the Robert A, Welch Foundation, Grant AF-585.
Description
Author Institution: Department of Physics, Southern Methodist University; Department of Chemistry, Southwestern University