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A COMPARISON OF THE CHARGE FLOW AND LOCALIZED MOLECULAR ORBITAL MODELS
Vaughan M. Pultz, Leo Laux, Sergio Abbate, John Overend, Albert Moscowitz
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Abstract
Recently, the localized molecular orbital $model^{1}$ and the charge flow $model^{2}$ have been put forth in attempts to provide a more sophisticated interpretation of vibrational circular dichroism data than that provided by the fixed partial charge $model^{3}$. A comparison among the calculated rotational strengths given by all three models and the experimental data in some selected systems is provided. The motivation is to attempt to assess the relative positive and negative characteristics of the various models. Particular attention is paid to the contribution of lone pair electrons when they are affected in the course of molecular vibrations.