dc.creator Goldfield, E. M. en_US dc.creator Gislason, E. A. en_US dc.creator Sabelli, N. H. en_US dc.date.accessioned 2006-06-15T17:47:37Z dc.date.available 2006-06-15T17:47:37Z dc.date.issued 1984 en_US dc.identifier 1984-TH-6 en_US dc.identifier.uri http://hdl.handle.net/1811/16838 dc.description $^{1}$.- P.J. Hay, W.R. Wadt and L.R. Kahn, J. Chem. Phys. v68, 3059 (1978) $^{2}$.- W.R. Wadt, private communication $^{3}$.- E.M. Goldfield, E.A. Gislason and N.H. Sabelli, submitted for publication $^{4}$.- R. Grice and D.R. Herschbach, Mol. Phys., 27, 159 (1974) en_US dc.description Author Institution: Department of Chemistry, University of Illinois at Chicago en_US dc.description.abstract We will present results of an ab-initio MCSCF/CI study of the curve crossing region for linear $KBr_{2}$. The calculations were performed with effective core $potentials^{1}$ for both Br and $K^{2}$ and a valence double zeta plus polarization basis set. A single set of MCSCF orbitals was used to perform the Cl; the configuration list included up to quadruple excitations from a multireference set. The distance between K and the center of mass of $Br_{2}$ was fixed at 15 a. u. which places the system in the region where a vibrational barrier has been postulated. The barrier has been found in a DIM $calculation^{3}$. We have also calculated coupling matrix elements between the diabatic ionic and covalent states. We shall report energies and matrix elements and compare them with estimates obtained from semiempirical $models^{3,4}$. en_US dc.format.extent 624860 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title Ab-initio COUPLING COEFFICIENTS BETWEEN THE LOWEST IONIC AND COVALENT STATES OF $KBr_{2}$ en_US dc.type article en_US
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