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A COMPARISON OF THE CHARGE FLOW AND LOCALIZED MOLECULAR ORBITAL MODELS

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dc.creator Pultz, Vaughan M. en_US
dc.creator Laux, Leo J. en_US
dc.creator Abbate, S. en_US
dc.creator Overend, John en_US
dc.creator Moscowitz, Albert en_US
dc.date.accessioned 2007-08-31T14:11:50Z
dc.date.available 2007-08-31T14:11:50Z
dc.date.issued 1982 en_US
dc.identifier 1982-MF-4 en_US
dc.identifier.uri http://hdl.handle.net/1811/29171
dc.description $^{1}$L.A. Nafie and T.H. Walnut, Chem. Phys. Lett., 49, 441(1977); T.H. Walnut and L.A. Nafie, J. Chem., Phys., 67, 1491(1977); 67, 1501(1977). $^{2}$S. Abbate, L. Laux, J. Overend, and A. Moscowitz, J. Chem., Phys., 75, 3161(1981). $^{3}$J. Schellman, J. Chem. Phys., 58, 2882(1973); C.W. Deutsche and A. Moscowitz, J. Chem. Phys., 49, 3257(1968); 53, 2630(1970). en_US
dc.description.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. en_US
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dc.language.iso English en_US
dc.title A COMPARISON OF THE CHARGE FLOW AND LOCALIZED MOLECULAR ORBITAL MODELS en_US
dc.type article en_US