ON THE CALCULATION OF THE RESONANCE PARAMETER FOR THE UREY-BRADLEY FORCE FIELD OF BENZENE
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Date
1962
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Ohio State University
Abstract
Overend and $Scherer^{1}$ have reported a value of 0.351 mdynes/{\AA} for the resonance parameter necessary to successfully construct a Urey-Bradley potential field for benzene. Their value is based on the assumption that interactions between adjacent and non-adjacent bonds are equal in magnitude but alternate in sign. This value may be estimated by use of a perturbation technique similar to that of $Liehr^{2}$ and $Albrecht^{3}$. The equal magnitude assumption would apply if the $B_{24}$ State were the only one to interact to any appreciable extent. A calculation on this assumption gives a value of 0.311 mydnes/{\AA} for the resonance parameter. Since there is every reason to assume that $E_{1u}$ and $E_{2g}$ states may also give appreciable mixing, it is suggested that the three resonance parameters will not be equal in magnitude. The calculation is continued on this assumption and estimates made for three parameters.
Description
$^{1}$ James R. Scherer and John Overend, Spectrochim, Acta 17, 719 (1961). $^{2}$ A. D. Liehr, Z. Naturforsch, 13a, 596 (1958): Can. J. Phys. 35, 1123 (1957); Can. J. Phys. 36, 1588 (1958). $^{3}$ A. C. Albrecht. J. Chem. Phys. 33, 156 (1960); J. Chem. Phys. 33, 170 (1960).
Author Institution: Departments of Physics and Chemistry, Bowdoin College
Author Institution: Departments of Physics and Chemistry, Bowdoin College