Abstract
The electronic structures of FeO 2−4 , RuO4, RuO −4 , RuO 2−4 and OsO4 have been investigated using the Hartree-Fock-Slater Discrete Variational Method. The calculated ordering of the valence orbitals is 2t 2, 1e, 2a 1, 3t 2 andt 1 with thet 1 orbital as the highest occupied. The first five charge transfer bands are assigned as:t 1→2e(v 1), 3t 2→2e(v 2),t 1→4t 2(v 3), 3t 2→4t 2(v 4) and 2a 1→4t 2(v 5).
It is suggested that ad-d transition should be observed at 1.5 eV in RuO −4 and RuO 2−4 .
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Teltow,J.: Z. Physik. Chem. B40, 397 (1938); B43, 198 (1939)
Müller,A., Diemann,E.: Chem. Phys. Letters9, 369 (1971)
Müller,A., Diemann,E., Ranade,A.C.: Chem. Phys. Letters3, 467 (1969)
Carrington,A., Symons,M.C.R.: Chem. Rev.63, 443 (1963)
Wolfsberg,M., Helmholz,L.: J. Chem. Phys.20, 837 (1952)
Bedon,H., Horner,S., Tyree,S.Y.: Inorg. Chem.3, 647 (1964)
Cotton,F.A., Harris,C.B.: Inorg. Chem.6, 376 (1967)
Basch,H., Gray,H.B.: Inorg. Chem.6, 639 (1967)
Ballhausen,C.J., Liehr,A.D.: J. Mol. Spectry.2, 342 (1958)
Gray,H.B.: Coord. Chem. Rev.1, 2 (1966)
Viste,A., Gray,H.B.: Inorg. Chem.3, 1113 (1964)
Kebabcioglu,R., Müller,A.: Chem. Phys. Letters8, 59 (1971)
Brown,R.D., James,B.H., O'Dryer,M.F.: Theoret. Chim. Acta (Berl.)19, 45 (1970)
DeMichelis,G., Oleari,L., DiSifio,L., Jondello,E.: Coord. Chem. Rev.2, 53 (1967)
Hillier,I.H., Saunders,V.R.: Chem. Phys. Letters9, 219 (1971)
Conner,J.A., Hillier,I.H., Saunders,V.R., Wood,M.H., Barber,M.: Mol. Phys.24, 497 (1972)
Mortola,A.P., Basch,H., Moskowitz,J.W.: Intern. J. Quantum Chem.7, 725 (1973)
Johansen,H.: Chem. Phys. Letters17, 569 (1972)
Johnson,K.H., Smith,F.C. Jr.,: Phys. Rev. B5, 831 (1972)
Diemann,E., Müller,A.: Chem. Phys. Letters19, 538 (1973)
Foster,S., Felps,S., Cusachs,L.C., McGlynn,S.P.: J. Am. Chem. Soc.95, 5221 (1973)
Wells,E.J., Jordan,A.D., Alderdice,D.S., Ross,I.G.: Aust. J. Chem.20, 2315 (1967)
Foster,S., Felps,S., Johnson,L. W., Larson,D.B., McGlynn,S.P.: J. Am. Chem. Soc.95, 6578 (1973)
Woodhead,J.S., Fletcher,J.M.: J. Chem. Soc. 5039 (1961)
Milkol'skii,A.B., Ryabov,A.N.: Russ. J. Inorg. Chem.10, 1 (1965)
Ellis,D.E., Painter,G.S.: Phys. Rev. B2, 2887 (1970)
Parameswaran,T., Ellis,D.E.: J. Chem. Phys.58, 2088 (1973)
Slater,J.C.: Advan. Quantum Chem.6, 1 (1972)
Averill,F.W., Ellis,D.E.: J. Chem. Phys.,59, 6412 (1973)
Haselgrove,C.B.: Math. Computation15, 323 (1961)
Conroy,H.: J. Chem. Phys.47, 5307 (1967)
Ellis,D.E.: Int. J. Quantum Chem.2, 43 (1968)
Baerends,E.J., Ellis,D.E., Ros,P.: Theor. Chim. Acta (Berl.)27, 339 (1972)
Baerends,E.J., Ellis,D.E., Ros,P.: Chem. Phys.2, 41 (1973)
Baerends,E.J., Ros,P.: Chem. Phys.2, 52 (1973)
Ziegler,T.: Acta Chem. Scand., A28 (1974). In press
Truax,D.R., Geer,J., Ziegler,T.: J. Chem. Phys.59, 6662 (1973)
The bond length was estimated using equations in: Halman,A.: J. Chem. Soc.1971 A, 1857
Silverman,M.D., Levy,H.A.: J. Am. Chem. Soc.76, 3317 (1954)
Morrow,Y.C.: Acta Cryst.13, 443 (1960)
Richardson,J.W., Powell,R.R., Nieuwpoort,W.C.: J. Chem. Phys.38, 796 (1963)
Basch,H., Gray,H.B.: Theoret. Chim. Acta (Berl.)4, 367 (1966)
Clementi,E., Raimondi,D.L.: J. Chem. Phys.38, 2686 (1963)
Clementi,E., Raimondi,D.L.: J. Chem. Phys.47, 1300 (1967)
Griffith,W.P.: Coord. Chem. Rev.5, 459 (1970)
Busez,R.H., Keller,O.L.: J. Chem. Phys.41, 215 (1964)
Kosky,C.A., McGarvey,B.R., Holt,S.L.: J. Chem. Phys.56, 5904 (1972) and references therein
Simo,C., Banks,E., Holt,S.L.: Inorg. Chem.9, 183 (1970) and references therein
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Rauk, A., Ziegler, T. & Ellis, D.E. The electronic structure of FeO 2−4 , RuO4, RuO −4 , RuO 2−4 and OsO4 by the HFS-DVM method. Theoret. Chim. Acta 34, 49–59 (1974). https://doi.org/10.1007/BF00553231
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00553231