NEW METHODS IN STRUCTURE DETERMINATION UTILIZING GROUND STATE ROTATIONAL CONSTANTS
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Date
1986
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Ohio State University
Abstract
A new method for the determination of molecular structures from ground state spectroscopic data for a minimal set of isotopic species has been developed. The scheme is based on Watson's $theory^{1}$ and utilizes scaled moments of inertia which are defined (for a particular axis) by $I^{\rho}_{m} = (2\rho-1)I_{o}$ where $\rho$ is evaluated (once) from $\rho = I_{s}/I_{o}. I_{s}$ is the moment of inertia of the parent isotopic species computed from a single complete set of $r_{s}$ coordinates. Structures computed from the scaled moments $(1_{m}^{\rho})$ appear to be significantly better approximations of the $r_{e}$ structures than are the conventional $r_{s}$ structures. The method will be described and illustrated for very simple heavy-atom polyatomic molecules, and its extension to larger molecules will be discussed.
Description
$^{1}$ J. K. G. Watson, J. Mol. Spectrosc. 48, 479 (1973). Address of Harmony and Taylor: Department of Chemistry, University of Kansas, Lawrence, KS 66045
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