Comparison between CASPT2 and DFT in the study of Ni(C2H4)2 complexes

Journal of Physical Chemistry A

Volumn 101, Issue 35, 1997, Pages 6310-6314

  Bernardi, Fernando ^a   Bottoni, Andrea ^a   Calcinari, Michele ^a   Rossi, Ivan ^a   Robb, Michael A ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; COMPUTATIONAL METHODS; NICKEL COMPOUNDS; PERTURBATION TECHNIQUES; SURFACE STRUCTURE;

DENSITY FUNCTIONAL THEORY (DFT);

ORGANOMETALLICS;

EID: 0031207001     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970998t     Document Type: Review

References (59)

1. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
2. (a) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
3. (b) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum Chem. 1988, S22, 173.
4. (c) Harris, J.; Jones, R. O.; Muller, J. E. J. Chem. Phys. 1981, 75, 3904.
5. (d) Fournier, R.; Andzelm, J.; Salahub, D. R. J. Chem. Phys. 1989, 90, 6371.
6. (e) Delley, B.; J. Chem. Phys. 1991, 94, 7245.
7. (f) Hohl, D.; Jones, R. O.; Car, R.; Parrinello, M. J. Chem. Phys. 1988, 89, 6823.
8. (g) Jones, R. O.; Hohl, D. J. Chem. Phys. 1990, 92, 6710.
9. (h) Mlynarsky, P.; Salahub, D. R. J. Chem. Phys. 1991, 95, 6050.
10. (i) Fitzgerald, G.; Andzelm, J. J. Phys. Chem. 1991, 95, 10531.
11. (l) Ziegler, T. Chem. Rev. 1991, 91, 651.
12. Fan, L.; Ziegler, T. J. Am. Chem. Soc. 1992, 114, 10890.
13. (n) Bottoni, A. J. Chem. Soc., Perkin Trans. 2 1996, 2041.
14. (a) Hogeveen, H.; Volger, H. C. J. Am. Chem. Soc. 1967, 89, 2486.
15. (b) Katz, T. J.; Cerefice, S. A. Ibid. 1969, 91, 6519.
16. (c) Cassar, L.; Eaton, P. E.; Halpern, J. Ibid. 1970, 92, 3515.
17. (d) Noyory, R.; Kumagai, Y.; Takaya, H. Ibid. 1974, 96, 634.
18. (e) Binger, P.; Schroth, G.; McMeeking, J. Angew. Chem., Int. Ed. Engl. 1974, 13, 465.
19. (f) Noyory, R.; Umeda, I.; Kawauchi, H.; Takaya, H. Ibid. 1975, 97, 812.
20. (g) Doyle, M. J.; McMeeking, J.; Binger, P. J. Chem. Soc., Chem. Commun. 1976, 376.
21. (h) Mitsudo, T.; Kokuryo, K.; Shinsugi, T.; Nakagawa, Y.; Watanabe, Y.; Takegami, Y. J. Org. Chem. 1979, 44, 4492.
22. (i) Mitsudo, T.; Hory, Y.; Watanabe, Y. J. Organomet. Chem. 1987, 334, 157.
23. (l) Mitsudo, T.; Naruse, H.; Kondo, T.; Ozaki, Y. Watanabe, Y. Angew. Chem., Int. Ed. Engl. 1994, 33, 580.
24. (a) Huber, H.; Ozin, G. A.; Power, W. J. J. Am. Chem. Soc. 1976, 98, 6508.
25. (b) Ozin, G. A.; Power, W. J.; Upton, T. H.; Goddard, W. A., III. Ibid. 1978, 100, 4750.
26. (c) Merle-Mejean, T.; Cosse-Mertens, C.; Bouchareb, S.; Galan, F.; Mascetti, J.; Tranquille, M. J. Phys. Chem. 1992, 96, 9148.
27. (d) Brown, C. E.; Mitchell, S. A.; Hackett, P. A. Chem. Phys. Lett. 1992, 191, 175.
28. (e) Mitchell, S. A. Int. J. Chem. Kinet. 1994, 26, 97.
29. (a) Rösch, N.; Hoffmann, R. Inorg. Chem. 1974, 13, 2656.
30. (b) Akermark, B.; Almemark, M.; Almlöf, J.; Backwall, J. E.; Roos, B.; Stogard, A. J. J. Am. Chem. Soc. 1977, 99, 4617.
31. (c) Upton, T. H.; Goddard, W. A., III. J. Am. Chem. Soc. 1978, 100, 321.
32. (d) Basch, H.; Newton, M. D.; Moskowitz, J. W. J. Chem. Phys. 1978, 69, 584.
33. (e) Widmark, P.; Roos, B. O.; Siegbahn, P. E. M. J. Phys. Chem. 1985, 89, 2180.
34. (f) Siegbahn, P. E. M.; Brandemark, U. B. Theor. Chim. Acta 1986, 69, 119.
35. (g) Widmark, P.; Roos, B. O. Ibid. 1987, 71, 411.
36. (h) Blomberg, R. A. M.; Siegbahn, P. E. M.; Lee, T. J.; Rendell, A. P.; Rice, J. E. J. Chem. Phys. 1991, 95, 5898.
37. (i) Papai, I.; Fournier, R.; Salahub, D. R. J. Phys. Chem. 1993, 97, 9986.
38. Pierloot, K.; Persson, B. J.; Roos, B. O. J. Phys. Chem. 1995, 99, 3465.
39. Andersson, K.; Blomberg, M. R. A.; Fülscher, M.; Kellö, V., Lindh, R.; Malmqvist, P.-A.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. MOLCAS version 3; University of Lund: Sweden, 1994.
40. (a) Almlöf, J.; Taylor, P. R. J. Chem. Phys. 1987, 86 4070.
41. (b) Bauschlicher, C. W., Jr.; Langhoff, S. R.; Kormomicki, A. Theor. Chim. Acta 1990, 77, 263.
42. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
43. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
44. Andersson, K.; Malmqvist, P.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483. Andersson, K.; Malmqvist, P.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
45. Andersson, K.; Malmqvist, P.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483. Andersson, K.; Malmqvist, P.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
46. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/DFT, Revision G.1; Gaussian, Inc.: Pittsburgh, PA, 1993.
47. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
48. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82 284. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82 , 299.
49. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82 284. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82 , 299.
50. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82 284. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82 , 299.
51. (a) Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
52. (b) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
53. (c) Becke, A. D. Phys. Rev. 1988, A38, 3098.
54. (d) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
55. (e) Miehlich, A.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
56. (f) Perdew, J. P.; Zunger, A. Phys. Rev. 1981, B23, 5048.
57. (g) Perdew, J. P. Phys. Rev. 1986, B33, 8822.
58. (h) Becke, A. D. Int. J. Quantum Chem. 1989, S23, 599.
59. (i) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.