Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes

Inorganic Chemistry

Volumn 36, Issue 22, 1997, Pages 5022-5030

  Bencini, Alessandro ^a   Totti, Federico ^a   Daul, Claude A ^b   Doclo, Karel ^b   Fantucci, Piercarlo ^c   Barone, Vincenzo ^d  

^a UNIVERSITY OF FLORENCE   (Italy)

^b UNIVERSITY OF FRIBOURG   (Switzerland)

^c UNIVERSITY OF MILAN   (Italy)

^d UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000161553     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic961448x     Document Type: Article

References (60)

1. Kahn, O. Molecular Magnetism; VCH Publishers: New York, 1993.
2. Bertini, I.; Luchinat, C. Coord. Chem. Rev. 1996, 150, 1.
3. (a) Gatteschi, D. Adv. Mater. 1994, 6, 635.
4. (b) Miller, J. S.; Epstein, A. J. Angew. Chem., Int. Ed. Engl. 1994, 33, 385.
5. Anderson, P. W. Solid State Phys. 1963, 14, 99.
6. Hay, P. J.; Thibeault, J. C.; Hoffmann, R. J. Am. Chem. Soc. 1975, 97, 4884.
7. Kahn, O.; Briat, B. J. Chem. Soc., Faraday Trans. 2 1976, 72, 268.
8. (a) Goodenough, J. B. J. Phys. Chem. Solids 1958, 6, 287.
9. (b) Kanamori, J. J. Phys. Chem. Solids 1959, 10, 87.
10. (a) De Loth, P.; Cassoux, P.; Daudey, J. P.; Malrieu, J. P. J. Am. Chem. Soc. 1981, 103, 4007.
11. (b) De Loth, P.; Daudey, J. P.; Malrieu, J. P. In Magneto Structural Correlations in Exchange Coupled Systems; Gatteschi, D., Kahn, O., Willett, D., Eds.; NATO Advanced Studies, Series C, Vol. 140; Reidel: Dordrecht, The Netherlands, 1985.
12. (a) Miralles, J.; Daudey, J. P.; Caballol, R. Chem. Phys. Lett. 1992, 198, 555.
13. (b) Miralles, J.; Castell, O.; Caballol, R.; Malrieu, J. P. Chem. Phys. 1993, 172, 33.
14. (c) Castell, O.; Miralles, J.; Caballol, R. J. P. Chem. Phys. 1994, 179, 377.
15. (a) Wang C.; Fink K.; Staemmler V. Chem. Phys. 1995, 201, 87.
16. (b) Fink, K.; Fink R.; Staemmler, V. Inorg. Chem. 1994, 33, 6219.
17. (a) Noodleman, L.; Norman, J. G., Jr. J. Chem. Phys. 1979, 70, 4903.
18. (b) Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
19. Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131.
20. Bencini, A. J. Chim. Phys. 1989, 86, 763.
21. Noodleman, L.; Peng, C. Y.; Case, D. A.; Mouesca, J. M. Coord. Chem. Rev. 1995, 144, 199.
22. (a) Hart, J. R.; Rappé, A. K.; Gorun, S. M.; Upton, T. H. J. Phys. Chem. 1992, 96, 3654.
23. (b) Hart, J. R.; Rappé, A. K.; Gorun, S. M.; Upton, T. H. J. Phys. Chem. 1992, 96, 6264.
24. (c) Hart, J. R.; Rappé, A. K.; Gorun, S. M.; Upton, T. H. Inorg. Chem. 1992, 31, 5254.
25. Caneschi, A.; Gatteschi, D.; Rey, P. Prog. Inorg. Chem. 1991, 39, 331.
26. (a) Musin, R. N.; Schastnev, P. V.; Malinovskaya, S. A. Inorg. Chem. 1992, 31, 4118.
27. (b) Ovcharenko, V. I.; Romanenko, G. V.; Ikorskii, V. N.; Musin, R. N.; Sagdeev, R. Z. Inorg. Chem. 1994, 33, 3370.
28. Daul, C. Int. J. Quantum Chem. 1994, 52, 867.
29. Ziegler, T.; Rauk, A.; Baerends, E. J. Theor. Chim. Acta 1977, 43, 261.
30. Daul, C.; Baerends, E. J.; Vernooijs, P. Inorg. Chem. 1994, 33, 3538.
31. Bencini, A.; Gatteschi, D. J. Am. Chem. Soc. 1986, 108, 5763.
32. See the abbreviation paragraph at the end of the paper for the explanation of the symbols used.
33. Noodleman, L.; Case, D. A. Adv. Inorg. Chem. 1992, 38, 423.
34. Amsterdam Density Functional (ADF), Revision 2.0.1; Vrije Universiteit: Amsterdam, 1995.
35. Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1994, 216, 380.
36. Mc Douall, J. J. W.; Peasley, K.; Robb, M. A. Chem. Phys. Lett. 1988, 148, 183.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.2; Gaussian Inc.: Pittsburgh, PA, 1995.
38. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
39. Huron, B.; Rancurel, P.; Malrieu, J. P. J. Chem. Phys. 1973, 73, 5745.
40. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
41. Daudey, J. P.; Malrieu, J. P.; Maynan, D.; Pelissier, M.; Spiegelman, F.; Caballol, R.; Evangelisti, S.; Illas, F.; Rubio, J. PSHF-CIPSI Program Package.
42. Yamaguchi, K.; Toyoda, Y.; Fueno, T. Chem. Phys. Lett. 1989, 159, 459.
43. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4: Self-Consistent Field for Molecules and Solids.
44. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
45. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
46. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
47. Willett, R. D. In Magneto Structural Correlations in Exchange Coupled Systems; Willett, R. D., Gatteschi, D., Kahn, O., Eds.; NATO Advanced Studies, Series C, Vol. 140; Reidel: Dordrecht, The Netherlands, 1985.
48. (a) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
49. (b) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 284.
50. (c) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
51. (a) Abraham, S. C.; Williams, H. J. J. Chem. Phys. 1963, 39, 2923.
52. (b) Vesses, P. H.; Fitzwater, D. R.; Rundle, R. E. Acta Crystallogr. 1963, 16, 1045.
53. (c) Maass, G.; Gerstein, B.; Willett, R. D. J. Chem. Phys. 1967, 46, 401.
54. (a) Chow, C.; Willett, R. D. J. Chem. Phys. 1973, 59, 5903.
55. (b) Willett, R. D.; Chow, C. Acta Crystallogr., Sect. B 1974, B30, 207.
56. Bencini, A.; Gatteschi, D.; Zanchini, C. Inorg. Chem. 1985, 24, 704.
57. Fink, R.; Staemmler, V. Theor. Chim. Acta 1993, 87, 129.
58. Ab initio Methods in Quantum Chemistry-II; Lawley, K. P., Ed.; John Wiley: Chichester, U.K., 1987.
59. (a) Andersson, K.; Malmqvist, P. Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
60. (b) Andersson, K.; Malmqvist, P. Å.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.