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THE d-5 STABILIZATION ENERGY OF THE RARE EARTH OXIDES AND FLUORIDES [Ba-Lu]

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Title: THE d-5 STABILIZATION ENERGY OF THE RARE EARTH OXIDES AND FLUORIDES [Ba-Lu]
Creators: Kaledin, L. A.; Hill, E. J.; Field, R. W.
Issue Date: 1991
Publisher: Ohio State University
Abstract: Recent work has shown the success of the semiempirical and zero-free-parameter form of the ligand field model as applied to diatomic rare earth oxides and $fluorides^{1}$. We report here the results of the semiempirically calculated d-5 energy shift of the center of gravity of the appropriate configurations of $Ln^{2+}$ and $Ln^{+}$,$^{2}$ which is relevant to the electronic structure of LnO and $LnF^{3}$.[FIGURE] \begin {center}\begin {tabular}{@{}lccrcccc@{}} Ln &\multicolumn{2}{c}{free ion} &$Ln^{2+}$ &\multicolumn{2}{c}{molecule} &LnO &d-s stabil.\\ &$_{f}N_{d}$ &$_{f}N_{5}$ &differ &$_{f}N_{d}$ &$_{f}N_{5}$ &differ &energy$(cm^{-1})$\\ La &$961$ &$13591$ &$-12630$ &$11950$ &$0$ &$11950$ &$24600$\\ Cd &$4939$ &$10225$ &$-5276$ &$11300$ &$800$ &$10500$ &$15800$\\ Lu &$7472$ &$0$ &$7472$ &$19800$ &$0$ &$195800$ &$12300$\\ & &\multicolumn {2}{c}{Ln+} & & &LnF &\\ &$_{f}N_{d}$ &$_{f}N_{5}$ &differ &$_{f}N_{d}$ &$_{f}N_{5}$ &differ &\\ Ba &$5354$ &$0$ &$5354$ &$11500$ &$0$ &$11500$ &$6100$\\ Eu &$13393$ &$730$ &$12663$ &$17000$ &$620$ &$16380$ &$3700$\\ &$_{f}N_{ds}$ &$_{f}N_{s}2$ & &$_{f}N{ds}$ &$_{f}N_{s}2$ & &\\ La &$4593$ &$7394$ &$-2801$ &$4600$ &$0$ &$4600$ &$7400$\\ Cd &$5474$ &$3444$ &$2030$ &$6500$ &$0$ &$6500$ &$4500$ \end{tabular}\end {center} The d-5 stabilization energy in LnO and LnF molecules decreases with increasing atomic number.
Description: $^{1}$ R.W,Field, Ber,Bunsenges, Phys, Chem, 86, 771,(1982) $^{2}$ C.E.Moore, Atomic Energy Level as Derived from the Analysis of the Optical Spectra NSRDS-NBS 35, V.3(1971); W. C Martin, R. Zalubas,and L. Hagan, Atomic Energy levels-the Rate Earth Elements,NSRDS-NBS-60(1978) $^{3}$K. P. Huber and C. Herzberg, Moleculer Spectra and Molecular Structure.IV.Constants of Diatomic Molecules,Van Nostrand Reinhold,(1979), N.Y; L.V.Gurvich, Yu.N.Dmitriev, L.A.Kaledin, et al., Bull, Acad, Sci, USSR(Phys,Ser,)53, 75, (1989)""
Author Institution: High Temperature Institute of the USSR, Academy of Sciences; Department of Chemistry, Massachusetts Institute of Technology
URI: http://hdl.handle.net/1811/12507
Other Identifiers: 1991-TB-9
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