dc.creator Lippincott, Ellis R. en_US dc.creator Stutman, Joel M. en_US dc.date.accessioned 2006-06-15T13:11:29Z dc.date.available 2006-06-15T13:11:29Z dc.date.issued 1963 en_US dc.identifier 1963-D-10 en_US dc.identifier.uri http://hdl.handle.net/1811/8204 dc.description Author Institution: Department of Chemistry, University of Maryland en_US dc.description.abstract “One-dimensional electronic wave functions obtained by means of a delta-function potential are used to calculate expectation values of $x^{2}$ which have the form $= R^{2}/4+1/(2c^{2}) - \frac{cR^{3} e^{cR}}{6(1 + cRe^{-cR})}$ where R is the internuclear distance, and where c is obtained from the atomic delta-function strengths for the appropriate atoms. Using the expression for the parallel (bond) component of the polarizability obtained through a variational treatment, the expression for the polarizability is $\alpha_{11} = \frac{4n}{a_{o}}[]^{2}$ where n is the bond order. In spite of the approximations in the model, the calculated parallel components are generally in good agreement with the values found in the literature for most diatomic systems. To obtain the contributions to the perpendicular components, it is assumed that the assumed the atomic polarizabilities (calculated from the corresponding atomic delta functions) of the various atoms of a molecule sum up to yield the perpendicular component for the molecule. Generally very good agreement with the corresponding experimental values for the molecular (average) polarizabilities is obtained for polyatomic as well as diatomic systems studied. A comparison of calculated with experimental quantities is given below. “ [FIGURE] en_US dc.format.extent 145483 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title BOND AND MOLECULAR POLARIZABILITIES FROM A DELTA FUNCTION MODEL OF CHEMICAL BINDING en_US dc.type article en_US
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