dc.creator Apple, Bernard A. en_US dc.creator Morgan, H. W. en_US dc.date.accessioned 2006-06-15T16:54:15Z dc.date.available 2006-06-15T16:54:15Z dc.date.issued 1969 en_US dc.identifier 1969-T-10 en_US dc.identifier.uri http://hdl.handle.net/1811/15854 dc.description This research was sponsored by the U. S. Atomic Energy Commission under contract with Union Carbide Corporation. Present address of Bernard A. Apple: E. I. du Pont de Nemours and Company, Experimental Station, Wilmington, Delaware. en_US dc.description Author Institution: Department of Physics and Astronomy, University of Tennessee; Department of Physics and Astronomy, Oak Ridge National Laboratory en_US dc.description.abstract A molecular orbital calculation has been applied to the impurities $OH^{-}$ and $SH^{-}$ and their perturbing alkali halide lattice environments. The impurities were described by free state molecular wave functions of the Roothan LCAO-MO form, and expressions for the various lattice interactions derived using first order perturbation theory. In one case, this led to a one-electron, three-center integral, for which a method was developed to conveniently obtain the solution. Computer programs were written for evaluation of the lattice interactions. The equilibrium energies, internuclear separations, and vibrational frequencies were computed for several possible impurity positions in the lattices. Single crystals of several alkali halides were grown doped with OH- and SH-, and infrared absorption spectra obtained at temperatures from $30^{\circ}K$ to $300^{\circ}K$. Using the calculated energy values and a comparison of the observed and calculated frequency shifts from lattice to lattice, it was shown that the $OH^{-}$ and $SH^{-}$ are aligned along the 100 symmetry axis of the face centered cubic crystals, with the center of mass displaced. The displacement of the center of mass increases with the lattice constant. The importance of a molecular representation, compared to the classical point representation, will be discussed. en_US dc.format.extent 198075 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title VIBRATIONAL FREQUENCIES OF THE OH- AND SH- IN ALKALI HALIDE SOLID SOLUTIONS. en_US dc.type article en_US
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