dc.creator Ross, R. B. en_US dc.creator Ermler, W. C. en_US dc.date.accessioned 2006-06-15T17:51:27Z dc.date.available 2006-06-15T17:51:27Z dc.date.issued 1986 en_US dc.identifier 1986-RA-5 en_US dc.identifier.uri http://hdl.handle.net/1811/16959 dc.description $^{1}$ W.C. Ermler, Y.S. Lee, P.A. Christriansen, and K.S. Pitzer, Chem. Phys. Lett. 81 70 (1981). Address of Ross and Ermler: Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, New Jersey 07030 en_US dc.description Author Institution: en_US dc.description.abstract Spin-orbit splitting energies have been calculated for the $^{2}$p states of $K, Ca^{+}, Ga, Ge^{+}, Br$, and $Kr^{+}$ and the $^{2}D$ states of $Sc, Ti^{+}, Cu, and Zn^{+}$ employing an ab initio spin-orbit operator based on relativistic effective $potentials.^{1}$ Splitting energies have also been calculated for their respective congeners in the second and third transition rows. Spin-orbit splitting of partially filled p and d subshells into various J states has been examined as well as spin-orbit splitting in several transition metal halides. Extended basis sets comprised of Gaussian type functions are employed to describe valence electrons. Calculated spin-orbit splitting energies are found to agree to within about 8\% of experiment. This is contrasted to those due to the use of Hartree-Fock wavefunctions and the full microscopic spin-orbit Hamiltonian, where errors as large as 34\% result for the third transition row elements. en_US dc.format.extent 180056 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title SPIN-ORBIT SPLITTING IN FIRST, SECOND, AND THIRD TRANSITION ROW METALS en_US dc.type article en_US
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