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Self-consistent charge Xα calculations on small titanium compounds and TiO2 Clusters

  • M. Hütsch
  • M. Grodzicki
Conference paper
Part of the Lecture Notes in Physics book series (LNP, volume 269)

Abstract

The calculations presented here mainly focus an three subjects. Firstly they describe the difficulties that arise in deriving parameters for semiempirical calculations on transition metal compounds and what is important in selecting compounds to which they can be fitted. Secondly in an extensive review an known titanium compounds nevertheless they show the possibility of yielding results comparable in quality to the results from the more sophisticated DV-Xα and CI calculations. Finally they show the capability of the SCC-Xα method of yielding reliable results for large size clusters with a justifiable amout of computing time, e.g. the Ti7024PA20 cluster with its 51 atoms and 179 basis orbitals converged after 26 iterations with 2 min 17 sec periteration, i.e. 59 min 22 sec total computation time, on a Siemens 7.882/Fujitsu M-200 computer.

Keywords

Effective Charge Surface Cluster Optical Transition Energy Effective Atomic Charge Valence Band Width 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

Parameter

  1. / 1/.
    M.Grodzicki;J.Phys. 813 (1980) 2683Google Scholar
  2. / 2/.
    R.Bläs,M.Grodzicki,V.R.Marathe,A.Trautwein;J.Phys. 813 (1980) 2693Google Scholar
  3. / 3/.
    M.Grodzicki,M.Hütsch,O.Kühnholz;Comp.Phys.Comm. (submitted)Google Scholar
  4. / 4/.
    O.Kühnholz,M.Grodzicki; “Nickel Clusters as Surface Models for Adsorption”, (in this volume)Google Scholar
  5. / 5/.
    M.Grodzicki;Croat.Chem.Acta 57 (1984) 1125Google Scholar
  6. / 6/.
    D.Briggs(Ed.):“Handbook of X-ray and UV Photoelectron Spectroscopy”; Heyden and Son,London (1978)Google Scholar
  7. / 7/.
    H.Bosch,A.Viste,H.B.Gray;Theor.Chem.Acta(Berl.) 3 (1965) 458CrossRefGoogle Scholar
  8. / 8/.
    E.Clementi,C.Roetti;Atom.Nucl.Data Tables 14 (1974) 177Google Scholar
  9. / 9/.
    J.C.Slater;Phys.Rev. 36 (1930) 57CrossRefGoogle Scholar
  10. /10/.
    G.Burns;J.Chem.Phys. 41 (1964) 1521CrossRefGoogle Scholar
  11. /11/.
    J.P.Desclaux;Atom.Nucl.Data Tables 12 (1973) 311CrossRefGoogle Scholar

Ti2

  1. /12/.
    V.D.Fursova,A.P.Klyagina,A.A.Levin,G.L.Gutsev;Chem.Phys.Lett. 116 (1985) 317CrossRefGoogle Scholar
  2. /13/.
    A.B.Anderson;J.Chem.Phys. 64 (1976) 4046CrossRefGoogle Scholar
  3. /14/.
    CCosse,M.Fouassier,T.Mejean,M.Tranquille,D.P.DiLella,M.Moskovits; J.Chem.Phys. 73 (1980) 6076CrossRefGoogle Scholar
  4. /15/.
    J.Harris,R.O.Jones;J.Chem.Phys. 70 (1979) 830CrossRefGoogle Scholar

TiH

  1. /16/.
    S.P.Walsh,C.W.Bauschlicher,Jr.;J.Chem.Phys. 78 (1983) 4597CrossRefGoogle Scholar
  2. /17/.
    P.R.Scott,W.G.Richards;J.Phys. B7 (1974) 506Google Scholar
  3. /18/.
    G.Das;J.Chem.Phys. 74 (1981) 5766CrossRefGoogle Scholar

TiO

  1. /19/.
    J.M.Dyke,B.W.J.Gravenor,G.O.Josland,R.A.Lewis,A.Morris;Mol.Phys. 53 (1984) 465Google Scholar
  2. /20/.
    C.W.Bauschlicher,Jr.,P.S.Bagus,C.J.Nelin;Chem.Phys.Lett. 101 (l983) 229CrossRefGoogle Scholar
  3. /21/.
    K.D.Carlson,C.Moser;J.Chem.Phys. 46 (1967) 35CrossRefGoogle Scholar
  4. /22/.
    K.D.Carlson,R.K.Nesbet;J.Chem.Phys. 41 (1964) 1051CrossRefGoogle Scholar

TiF2,TiF3

  1. /23/.
    J.W.Hastie,R.H.Hauge,J.L.Margrave;J.Chem.Phys. 51 (1969) 2648CrossRefGoogle Scholar
  2. /24/.
    J.H.Yates,R.M.Pitzer;J.Chem.Phys. 70 (1979) 4049CrossRefGoogle Scholar

TiH4

  1. /25/.
    D.M.Hood,R.M.Pitzer,H.F.SchaeferIII;J.Chem.Phys. 71 (1979) 705CrossRefGoogle Scholar
  2. /26/.
    E.R.Talaty,A.J.Fearey,G.Simons;Theor.Chem.Acta(Berl.) 41 (1976) 133CrossRefGoogle Scholar
  3. /27/.
    /27/ A.Breisacher,B.Siegel;J.Am.Chem.Soc. B5 (1963) 1705CrossRefGoogle Scholar

TiH3F

  1. /28/.
    P.E.Stevenson,W.N.Lipscomb;J.Chem.Phys. 50 (1969) 3306CrossRefGoogle Scholar

TiCl4,TiBr4,J4

  1. /29/.
    T.Parameswaran,D.E.Ellis;J.Chem.Phys. 58 (1973) 2088CrossRefGoogle Scholar
  2. /30/.
    J.A.Tossell;Chem.Phys.Lett. 65 (1979) 371CrossRefGoogle Scholar
  3. /31/.
    D.R.Truax,J.A.Geer,T.Ziegler;J.Chem.Phys. 59 (1973) 6662CrossRefGoogle Scholar
  4. /32/.
    R.G.Egdell,A.F.Orchard;J.C.S. Faraday II 74 (1978) 485CrossRefGoogle Scholar
  5. /33/.
    P.Burroughs, S.Evans,A.Hamnett,A.F.Orchard,N.V.Richardson; J.C.S. Faraday II 70 (1974) 1895CrossRefGoogle Scholar
  6. /34/.
    R.G.Egdell,A.F.Orchard,D.R.Lloyd,N.V.Richardson; J.Electron Spectrosc. Relat. Phenom. 12 (1977) 415CrossRefGoogle Scholar
  7. /35/.
    P.A.Cox,S.Evans,A.Hamnett,A.F.Orchard;Chem.Phys.Lett. 7 (1970) 414CrossRefGoogle Scholar
  8. /36/.
    C.A.L.Becker,C.J.Ballhausen,I.Trabjerg;Theor.Chem.Acta(Berl.) 13 (1969) 355CrossRefGoogle Scholar

TiE 6 3−

  1. /37/.
    S.Yu.Shashkin,A.E.Nikiforov,V.I.Cherepanov;phys.stat.sol.(b) 97 (1980) 421Google Scholar
  2. /38/.
    J.W.Richardson,D.M.Vaught,T.F.Soules,R.R.Powell;J.Chem.Phys. 50 (1969) 3633CrossRefGoogle Scholar
  3. /39/.
    H.D.Bedon,S.M.Horner,S.Y.Tyree,Jr;Inorg.Chem. 3 (1964) 647CrossRefGoogle Scholar
  4. /40/.
    C.J.Ballhausen,H.B.Gray;'Molecular Orbital Theory',W.A,Benjamin Inc.,New York 1965Google Scholar

TiCl 6 2

  1. /41/.
    L.Oleari,E.Tondello,L.DiSipio,G.DeMichelis;Coord.Chem.Rev. 2 (1967) 421CrossRefGoogle Scholar

TiO 6 8 8,TiO2

  1. /42/.
    T.Sasaki,H.Adachi;Intern.J.of Quantum Chem. 18 (1980) 227CrossRefGoogle Scholar
  2. /43/.
    J.A.Tossell,D.J.Vaughan,K.H.Johnson;Am.Mineräl. 59 (1974) 227Google Scholar
  3. /44/.
    F.M.Michel-Calendini,H.Chermette,P.Pertosa;Solid State Comm. 31 (1979) 55CrossRefGoogle Scholar
  4. /45/.
    D.W.Fisher;Phys.Rev. B5 (1972) 4219Google Scholar
  5. /46/.
    S.P.Kowalczyk,F.R.McFeely,L.Ley,V.T.Gritsyna,D.A.Shirley; Solid State Comm. 23 (1977) 161CrossRefGoogle Scholar
  6. /47/.
    M.Tsukada,C.Satoko,H.Adachi;J.Phys.Soc.Japan 47 (1979) 1610CrossRefGoogle Scholar
  7. /48/.
    M.Tsukada,C.Satoko,H.Adachi;J.Phys.Soc.Japan 44 (1978) 1043CrossRefGoogle Scholar
  8. /49/.
    R.V.Kasowski,R.H.Tait;Phys.Rev. 820 (1979) 5168Google Scholar
  9. /50/.
    R.H.Tait,R.V.Kasowski;Phys.Rev. B20 (1979) 5178Google Scholar
  10. /51/.
    V.E.Henrich,R.L.Kurtz;Phys.Rev. B23 (1981) 6280Google Scholar
  11. /52/.
    D.L.Hildenbrand;Chem.Phys.Lett. 44 (1976) 281CrossRefGoogle Scholar

Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • M. Hütsch
    • 1
  • M. Grodzicki
    • 1
  1. 1.I.Institut für Theoretische Physik der Universität HamburgHamburg 36West Germany

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