Abstract

Electron correlation is the everlasting concern of people involved in ab initio Hartree-Fock calculations. If the investigation is restricted to the structure and properties of the ground state, the importance of correlation depends i) on the type of bonding in the molecule under scrutiny, and ii) on the level of accuracy requested for the calculation, that is, on the sensitivity of the investigated property. This sensitivity may be highly interrelated with the nature of the bonding: in the specific area of organometallic complexes, it has been recognized since more than a decade that no realistic description of multiple, direct metal-metal bonds can be obtained without an adequate treatment of the left-right correlation.1,2 Accidental near degeneracies connected for instance with the sd hybridization in complexes of Ni(0) should also be accounted for in a systematic way.3 Other cases where correlation is susceptible to qualitatively modify the description of the ground state can be detected from the occurrence of Hartree-Fock instability which makes the energy of the considered system symmetry-dependant.4,5 Introducing a systematic treatment of correlation for large systems in the frame of the Hartree-Fock methodology would lead to technical problems and to an intolerable computer cost. Our experience in the computation of the ground state electronic structure and properties of dimetallic complexes and of clusters with higher nuclearity argues for a flexible approach of the correlation problem.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 169.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free ship** worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free ship** worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Similar content being viewed by others

References

  1. M.B. Hall, Polyhedron 6: 679 (1987), and references therein.

    CAS  Google Scholar 

  2. M. Bénard, Non-dynamic correlation effects in bimetallic complexes, in “Quantum Chemistry — Basic Aspects, Actual Trends”, R. Carbo, ed., Studies in Physical and Theoretical Chemistry, vol. 62, pp. 461–474, Elsevier Science Publishers B.V., Amsterdam (1989), and references therein.

    Google Scholar 

  3. M. Blomberg, U. Brandemark, J. Johansson, P. Siegbahn and J. Wannerberg, J. Chem. Phys. 88: 4324 (1988).

    CAS  Google Scholar 

  4. B.E. Bursten, J.R. Jensen, D.J. Gordon, P.M. Treichel and R.F. Fenske, J. Am. Chem. Soc. 103: 5226(1981).

    Google Scholar 

  5. P. Mougenot, J. Demuynck and M. Bénard, J. Phys. Chem. 92: 571 (1988).

    CAS  Google Scholar 

  6. A.A. Blyzniuk, M. Shen and H.F. Schaefer III, Chem. Phys. Letters 198: 249 (1992), and references therein.

    Google Scholar 

  7. L.A. Paquette, Chem. Rev. 89: 1051 (1989).

    CAS  Google Scholar 

  8. B.C. Guo, K.P. Kerns and A.W. Castleman, Jr., Science 255: 1411 (1992).

    CAS  Google Scholar 

  9. B.C. Guo, S. Wei, J. Purnell, S. Buzza, and A.W. Castleman, Jr., Science 256: 515 (1992).

    CAS  Google Scholar 

  10. S. Wei, B.C. Guo, J. Purnell, S. Buzza, and A.W. Castleman, Jr., J. Phys. Chem. 96: 4166 (1992).

    CAS  Google Scholar 

  11. R. Ernenwein, M.-M. Rohmer, and M. Bénard, Comput. Phys. Commun. 58: 305 (1990).

    CAS  Google Scholar 

  12. M.-M. Rohmer, J. Demuynck, M. Bénard, R. Wiest, C. Bachmann, C. Henriet and R. Ernenwein, Comput. Phys. Commun. 60: 127 (1990).

    CAS  Google Scholar 

  13. R. Wiest, J. Demuynck, M. Bénard, M.-M. Rohmer and R. Ernenwein, Comput. Phys. Commun. 62: 107(1991).

    Google Scholar 

  14. R. Wiest and M. Spéri PANORAMIX, graphical facilities for ASTERIX, unpublished.

    Google Scholar 

  15. I. Hyla-Kryspin, J. Demuynck, A. Strich, and M. Bénard, J. Chem. Phys. 75: 3954 (1981).

    CAS  Google Scholar 

  16. S. Huzinaga, Technical Report, University of Alberta, Edmonton (1971).

    Google Scholar 

  17. R.W. Grimes and J.D. Gale, J. Chem. Soc, Chem. Commun. 1222 (1992).

    Google Scholar 

  18. M. Cook and M. Karplus, J. Phys. Chem. 91: 31 (1987).

    CAS  Google Scholar 

  19. H.A. Jahn and E. Teller, Proc. Roy. Soc. A161: 220 (1937).

    CAS  Google Scholar 

  20. N. Koga, and K. Morokuma, Chem. Phys. Letters 196: 191 (1992) and references therein.

    CAS  Google Scholar 

  21. G.E. Scuseria, Chem. Phys. Letters 176: 423 (1991).

    CAS  Google Scholar 

  22. V.W. Day, W.G. Klemperer and D.J. Maltbie, J. Am. Chem. Soc. 109: 2991 (1987).

    CAS  Google Scholar 

  23. W.G. Klemperer and W. Shum, J. Am. Chem. Soc. 99: 3544 (1977).

    CAS  Google Scholar 

  24. O.W. Howarth and M. Jarrold, J. Chem. Soc, Dalton Trans. 503 (1978).

    Google Scholar 

  25. A.T. Harrison and O.W. Howarth, J. Chem. Soc, Dalton Trans. 1953 (1985).

    Google Scholar 

  26. J.-Y. Kempf, M.-M. Rohmer, J.-M. Poblet, C. Bo and M. Bénard, J. Am. Chem. Soc. 114: 1136 (1992).

    CAS  Google Scholar 

  27. F.J. Luque, M. Orozco, F. Illas and J. Rubio,. J. Am. Chem. Soc. 113: 5203 (1991).

    CAS  Google Scholar 

  28. S.L. Price, J.S. Andrews, C.W. Murray, R.D. Amos, J. Am. Chem. Soc. 114: 8268 (1992).

    CAS  Google Scholar 

  29. A. Durif, M.T. Averbuch-Pouchot and J.C. Guitel, Acta Crystallogr. B36: 680 (1980).

    Google Scholar 

  30. M.-M. Rohmer, R. Ernenwein, M. Ulmschneider, R. Wiest and M. Bénard, Int. J. Quantum Chem. 40: 723 (1991).

    CAS  Google Scholar 

  31. V.W. Day, W.G. Klemperer and O.M. Yaghi, J. Am. Chem. Soc. 111: 5959 (1989).

    CAS  Google Scholar 

  32. W.G. Klemperer, T.A. Marquart and O.M. Yaghi, Mat. Chem. Phys. 29: 97 (1991).

    CAS  Google Scholar 

  33. R.F.W. Bader and W. Hennecker, J. Am. Chem. Soc. 87: 3063 (1965).

    CAS  Google Scholar 

  34. E.D. Jemmis, A.R. Pinhas and R. Hoffmann, J. Am. Chem. Soc. 102: 2576 (1980).

    CAS  Google Scholar 

  35. L. Messerle, Chem. Rev. 88: 1229 (1988).

    CAS  Google Scholar 

  36. R. Mason and D.M.P. Mingos, J. Organomet. Chem. 50: 53 (1973).

    CAS  Google Scholar 

  37. M.-M. Rohmer and M. Bénard, Organometallics 10: 157 (1991).

    CAS  Google Scholar 

  38. R.L. DeKock, M. A. Peterson, L.E.L. Reynolds, L.-H. Chen, E.J. Baerends and P. Vemoojis, Organometallics in press.

    Google Scholar 

  39. M. Bénard and M.-M. Rohmer, J. Am. Chem. Soc. 114: 4785 (1992).

    Google Scholar 

  40. J. Miralles, R. Caballol and J.P. Malrieu, Chem. Phys. 153: 25 (1991).

    CAS  Google Scholar 

  41. J. Miralles, J.-P. Daudey and R. Caballol, Chem. Phys. Letters 198: 555 (1992).

    CAS  Google Scholar 

  42. D.R. Salahub, Transition-Metal Atoms and Dimers, in “Ab initio Methods in Quantum Chemistry II”, Advances in Chemical Physics, Vol 69, pp. 447–520.; K.P. Lawley, ed., Wiley, New-York (1987).

    Google Scholar 

  43. P.E.M. Siegbahn, Int. J. Quantum Chem. 23: 1869 (1983).

    CAS  Google Scholar 

  44. F. Illas, J. Rubio and J.M. Ricart, J. Chem. Phys. 89: 6376 (1988).

    CAS  Google Scholar 

  45. R. Caballol and J.-P. Malrieu, Chem. Phys. 140: 7 (1990).

    CAS  Google Scholar 

  46. H. Jorgen, A. Jensen, P. Jorgensen, A. Agren and J. Olsen, J. Chem. Phys. 88: 3834 (1988).

    Google Scholar 

  47. R.S. Grev and H.F. Schaefer III,. J. Chem. Phys. 96: 4449 (1992).

    Google Scholar 

  48. P.O. Löwdin, Phys. Rev. 97: 1474 (1955).

    Google Scholar 

  49. C. Poumbga, C. Daniel and M. Bénard, J. Am. Chem. Soc. 113: 1090 (1991).

    CAS  Google Scholar 

  50. C.F. Bender and E.R. Davidson, J. Phys. Chem. 70: 2675 (1966).

    CAS  Google Scholar 

  51. C.F. Bender and E.R. Davidson, J. Chem. Phys. 47: 4972 (1967).

    CAS  Google Scholar 

  52. C.F. Bender and E.R. Davidson, Phys. Rev. 183: 23 (1969).

    CAS  Google Scholar 

  53. F.A. Cotton, M.P. Dieb and P. A. Kibala, Inorg. Chem. 27: 799 (1988).

    CAS  Google Scholar 

  54. D.M. Hoffman, S. Lee, Inorg. Chem. 31: 2677 (1992).

    Google Scholar 

  55. J.H. Wengrovius, R.R. Schrock and C.S. Day, Inorg. Chem. 20: 1844 (1981).

    CAS  Google Scholar 

  56. F.A. Cotton, M. Shang and W.A. Wojtczak, Inorg. Chem. 30: 3670 (1991).

    CAS  Google Scholar 

  57. P.G. Edwards, J.A.K. Howard, J.S. Parry and A.-R. Al-Soudani, J.C.S. Chem. Commun. 1385 (1991).

    Google Scholar 

  58. S. Gambarotta, M.Y. Chiang, Organometallics 6: 897 (1987).

    CAS  Google Scholar 

  59. Y. Wielstra, S. Gambarotta, A.L. Spek and W.J J. Smets, Organometallics 9: 2142 (1990).

    CAS  Google Scholar 

  60. T.V. Asworth, T. Cuenca, E. Herdtweck and W.A. Herrmann, Angew. Chem. 98: 278 (1986), Angew. Chem., Int. Ed. Engl. 25: 289 (1986),

    Google Scholar 

  61. T. Cuenca, W.A. Herrmann and T.V. Asworth, Organometallics 5: 2514 (1986).

    CAS  Google Scholar 

  62. Y. Wielstra, S. Gambarotta, A. Meetsma and A.L. Spek, Organometallics 8: 2948 (1989).

    CAS  Google Scholar 

  63. J. Ho and D.W. Stephan, Organometallics 10: 3001 (1991).

    CAS  Google Scholar 

  64. Y. Wielstra, S. Gambarotta, A. Meetsma and J.L. de Boer, Organometallics 8: 250 (1989).

    CAS  Google Scholar 

  65. W.A. Herrmann, T. Cuenca, B. Menjon and E. Herdtweck, Angew. Chem. 99: 687 (1987). Angew. Chem., Int. Ed. Engl. 26: 697 (1987).

    CAS  Google Scholar 

  66. W.A. Herrmann, B. Menjon and E. Herdtweck, Organometallics 10: 2134 (1991).

    CAS  Google Scholar 

  67. J.E. Hill, J.M. Nash, P.E. Fanwick and I.P. Rothwell, Polyhedron 9: 1617 (1990).

    CAS  Google Scholar 

  68. L.B. Kool, M.D. Rausch, H.G. Alt, M. Herberhold, U. Thewalt and B. Honold, J. Organomet. Chem. 310: 27(1986).

    Google Scholar 

  69. G.P. Pez, J. Am. Chem. Soc. 98: 8072 (1977).

    Google Scholar 

  70. A.R. Hermes and G.S. Girolami, Inorg. Chem. 29: 313 (1990).

    CAS  Google Scholar 

  71. L.J. Guggenberger and F.N. Tebbe, J. Am. Chem. Soc. 95: 7870 (1973).

    CAS  Google Scholar 

  72. E.G. Perevalova, I.F. Urazowski, D.A. Lemenovskii, Yu. L. Slovokhotov and Yu. T. Struchkov, J. Organomet. Chem. 289: 319 (1985).

    CAS  Google Scholar 

  73. G.J. Olthof, J. Organomet. Chem. 128: 367 (1977).

    CAS  Google Scholar 

  74. D.G. Dick and D.W. Stephan, Can. J. Chem. 69: 1146 (1991).

    CAS  Google Scholar 

  75. R. Payne, J. Hachgenei, G. Fritz and D. Fenske, Z. Naturforsch. 41b: 1535 (1986).

    Google Scholar 

  76. R. Jungst, D. Sekutowski, J. Davis, M. Luly and D. Stucky, Inorg. Chem. 16: 1645 (1977).

    CAS  Google Scholar 

  77. A. Lachgar, D.S. Dudis and J.D. Corbett, Inorg. Chem. 29: 2242 (1990).

    CAS  Google Scholar 

  78. F.A. Cotton, P.A. Kibala and W.A. Wojtczak, Inorg. Chim. Acta 177: 1 (1990).

    CAS  Google Scholar 

  79. P.M. Morse, S.R. Wilson and G.S. Girolami, Inorg. Chem. 29: 3200 (1990).

    CAS  Google Scholar 

  80. A. Veillard and A. Dedieu, Theor. Chim. Acta 65: 215 (1984).

    CAS  Google Scholar 

  81. J.C. Smart and C.J. Curtis, J. Am. Chem. Soc. 99: 3518 (1977).

    CAS  Google Scholar 

  82. W.A. Herrmann, R. Serrano and H. Bock, Angew. Chem. 96: 364 (1984), Angew. Chem., Int. Ed. Engl. 23: 383(1984).

    CAS  Google Scholar 

  83. A.H Klahn-Oliva and D. Sutton, Organometallics 3: 1313 (1984).

    CAS  Google Scholar 

  84. W.A. Herrmann, Angew. Chem., Int. Ed. Engl. 27: 1297 (1988).

    Google Scholar 

  85. W.A. Herrmann, J. Organomet. Chem. 382: 1 (1990).

    CAS  Google Scholar 

  86. W.A. Herrmann, C.C. Romao, R.W. Fischer, P. Kiprof and C. de Meric de Bellefon, Angew. Chem. 103: 183 (1991), Angew. Chem., Int. Ed. Engl. 30: 185 (1991).

    CAS  Google Scholar 

  87. W.A. Herrmann, M. Ladwig, P. Kiprof and J. Riede, J. Organomet. Chem. 371: C13 (1989).

    Google Scholar 

  88. W.A. Herrmann, J.G. Kuchler, G. Weichselbaumer, E. Herdtweck and P. Kiprof, J. Organomet. Chem. 372: 351 (1989),

    CAS  Google Scholar 

  89. W.A. Herrmann, M. Taillefer, C. de Meric de Bellefon and J. Behm, Inorg. Chem. 30: 3247 (1991).

    CAS  Google Scholar 

  90. C. de Meric de Bellefon, W.A. Herrmann, P. Kiprof and C.R. Whitaker, Organometallics 11: 1072 (1992).

    Google Scholar 

  91. W.A. Herrmann, P. Kiprof, K. Rypdal, J. Tremmel, R. Blom, R. Alberto, J. Behm, R.W. Albach, H. Bock, B. Solouki, J. Mink, D. Lichtenberger and N.E. Gruhn, J. Am. Chem. Soc. 113: 6527(1991).

    Google Scholar 

  92. W.A. Herrmann, F.E. Kühn, R.W. Fischer, W.R. Thiel and C.C Romao, Inorg. Chem. 31: 4431 (1992).

    CAS  Google Scholar 

  93. I. Ara, P.E. Fanwick and R.A. Walton, J. Am. Chem. Soc. 113: 1429 (1991).

    CAS  Google Scholar 

  94. Ara, P.E. Fanwick and R.A. Walton, Inorg. Chem. 31: 3211 (1992).

    CAS  Google Scholar 

  95. R.A. Walton, thao in “Metal-Metal Bonds and Clusters in Chemistry and Catalysis”, pp. 7–17; J.P. Fackler, Ed., Plenum New-York (1990).

    Google Scholar 

  96. M.J. Bennett, F.A. Cotton and R.A. Walton, J. Am. Chem. Soc. 88: 3866 (1966).

    Google Scholar 

  97. M.J. Bennett, F.A. Cotton and R.A. Walton, Proc. Roy. Soc. London A303: 175 (1968).

    CAS  Google Scholar 

  98. A.R. Chakravarty, F.A. Cotton, A.R. Cutler, S.M. Tetrick and R.A. Walton, J. Am. Chem. Soc. 107: 4795(1985).

    Google Scholar 

  99. A.R. Chakravarty, F.A. Cotton, A.R. Cutler and R.A. Walton, Inorg. Chem. 25: 3619 (1986).

    CAS  Google Scholar 

  100. R.A. Anderson, R.A. Jones and G. Wilkinson, J. Chem. Soc, Dalton Trans. 446 (1978).

    Google Scholar 

  101. M.H. Chisholm, J.C. Huffman and W.G. Van Der Sluys, J. Am. Chem. Soc. 109: 2514 (1987).

    CAS  Google Scholar 

  102. H.G. Alt, H.I. Hayen and R.D. Rogers, J. Chem. Soc, Chem. Commun. 1795 (1987).

    Google Scholar 

  103. W. Bonrath, S. Michaelis, K.R. Pörschke, B. Gabor, R. Mynott and C. Krüger, J. Organomet. Chem. 397: 255(1990).

    Google Scholar 

  104. S. Michaelis, K.R. Pörschke, R. Mynott, R. Goddard and C. Krüger, J. Organomet. Chem. 426: 131 (1992).

    CAS  Google Scholar 

  105. M.H. Chisholm, C.M. Cook and K. Foiling, J. Am. Chem. Soc 114: 2721 (1992).

    CAS  Google Scholar 

  106. R. Wiest, T. Leininger, G.-H. Jeung and M. Bénard, J. Phys. Chem. in press.

    Google Scholar 

  107. R.B. Ross, J.M. Powers, T. Atashroo, W.C Ermler, L.A. LaJohn and P.A. Christiansen, J. Chem. Phys. 93: 6654 (1990).

    CAS  Google Scholar 

  108. T.H. Dunning, J. Chem. Phys. 55: 716 (1971).

    CAS  Google Scholar 

  109. S. Huzinaga, J. Chem. Phys. 42: 1293 (1965).

    Google Scholar 

  110. J.F. Lotspeich and A. Javan, J. Chem. Phys. 31: 633 (1959).

    CAS  Google Scholar 

  111. M.H. Wood and A. Veillard, Mol. Phys. 26: 595 (1973).

    CAS  Google Scholar 

  112. E.A. Carter and W.A. Goddard III, J. Chem. Phys. 88: 3132 (1988).

    CAS  Google Scholar 

  113. J.B. Schilling, W.A. Goddard III and J.L. Beauchamp, J. Phys. Chem. 87: 5616 (1987).

    Google Scholar 

  114. J.B. Schilling, W.A. Goddard III and J.L. Beauchamp, J. Am. Chem. Soc. 109: 5565 (1987).

    CAS  Google Scholar 

  115. G. Ohanessian, M.J. Brusich and W.A. Goddard III, J. Am. Chem. Soc. 112: 7179 (1990).

    CAS  Google Scholar 

  116. M. Merchan, J.P. Daudey, R. Gonzalez-Luque and I. Nebot-Gil, Chem. Phys. 141: 285 (1990).

    CAS  Google Scholar 

  117. M. Merchan, R. Gonzalez-Luque and I. Nebot-Gil, J. Chem. Phys. 93: 495 (1990).

    CAS  Google Scholar 

  118. P. Maitre, J.M. Lefour, G. Ohanessian and P.C. Hiberty, J. Phys. Chem. 94: 4082 (1990).

    CAS  Google Scholar 

  119. P.C. Hiberty, E. Noizet and J.P. Flament, Chem. Phys. Lett. 189: 259 (1992).

    CAS  Google Scholar 

  120. G.W. Smith and E.A. Carter, J. Phys. Chem. 95: 2327 (1991).

    CAS  Google Scholar 

  121. M. Costas, T. Leininger, G.-H. Jeung and M. Bénard, Inorg. Chem. 31: 3317 (1992).

    CAS  Google Scholar 

  122. W.R. Wadt and P.J. Hay, J. Chem. Phys. 82: 284 (1985).

    CAS  Google Scholar 

  123. T. Szyperski and P. Schwerdtfeger, Angew. Chem. 101: 1271 (1989), Angew. Chem., Int. Ed. Engl. 28: 1228(1989).

    CAS  Google Scholar 

  124. J.E. Huheey, “Inorganic Chemistry”, Table Fl, pp. 842–850, Harper & Row, New-York (1978).

    Google Scholar 

  125. B.E. Bursten and W.F. Schneider, Inorg. Chem. 28: 3292 (1989).

    CAS  Google Scholar 

  126. R. Wiest, A. Strich and M. Bénard, New J. Chem. 15: 801 (1991).

    CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 1994 Springer Science+Business Media New York

About this chapter

Cite this chapter

Rohmer, MM. et al. (1994). Correlated and Non-Correlated Wave Functions for Organometallics. In: Malli, G.L. (eds) Relativistic and Electron Correlation Effects in Molecules and Solids. NATO ASI Series, vol 318. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-1340-1_10

Download citation

  • DOI: https://doi.org/10.1007/978-1-4899-1340-1_10

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4899-1342-5

  • Online ISBN: 978-1-4899-1340-1

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Navigation