First principles studies of the electronic and magnetic structures of [Fe (pz)2]x complex

Chemical Physics

Volumn 359, Issue 1-3, 2009, Pages 14-20

  Kabalan, L ^a   Matar, S F ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

Antiferromagnets; ASW; DFT; Exchange parameters; Gaussian03; IR; Raman

Indexed keywords

EID: 65449182070     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.02.012     Document Type: Article

References (39)

1. Kahn O. Molecular Magnetism (1993), Wiley-VCH
2. Nomiya K., Tsuda K., and Kasuga N.C. J. Chem. Soc., Dalton Trans. (1998) 1653
3. McCleverty J.A., and Ward M.D. Acc. Chem. Res. 31 (1998) 842
4. La-Monica G., and Ardizzoia G.A. Prog. Inorg. Chem. 46 (1997) 151
5. Steele P.J. Coord. Chem. Rev. 106 (1990) 227
6. Trofimenko S. Prog. Inorg. Chem. 34 (1986) 115
7. Ehlert M.K., Rettig S.J., Storr A., Thompson R.C., and Trotter J. Can. J. Chem. 69 (1991) 432
8. Ehlert M.K., Rettig S.J., Storr A., Thompson R.C., B Einstein F.W., and Batchelor R.J. Can. J. Chem. 71 (1993) 331
9. Rettig S.J., Storr A., Summers D.A., Thompson R.C., and Trotter J. Can. J. Chem. 77 (1999) 425
10. Rettig S.J., Sánchez V., Storr A., Thompson R.C., and Trotter J. J. Chem. Soc., Dalton Trans. (2000) 3931
11. Patrick B.O., Reiff W.M., Sánchez V., Storr A., and Thompson R.C. Polyhedron 20 (2001) 1577
12. L. Kabalan, S.F. Matar, M. Zakhour, J.F. Létard, Z. Naturforsch. 63b (2008) 154.
13. Kabalan L., Matar S.F., Desplanches C., Zakhour M., and Létard J.F. Chem. Phys. 352 (2008) 85
14. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
15. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
16. Becke V.D. J. Chem. Phys. 88 (1988) 2547
17. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian03, Revision C.02, Gaussian Inc., Wallingford, CT, 2004.
19. Jaguar 4.1, Schrödinger Inc., Portland, 2000.
20. Noodleman L. J. Chem. Phys. 74 (1981) 5737
21. Noodleman L., and Case D.A. Adv. Inorg. Chem. 38 (1992) 423
22. T.H. Dunning Jr., P.J. Hay, in: H.F. Shaefer III (Ed.), Modern Theoretical Chemistry, vol. 3, 1976, pp. 1-28.
23. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
24. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
25. Williams A.R., Kübler J., and Gelatt C.D. Phys. Rev. B 19 (1979) 6094
26. Eyert V. The Augmented Spherical Wave Method - A Comprehensive Treatment. Lecture Notes in Physics 719 (2007), Springer, Berlin/Heidelberg
27. Eyert V., and Höck K.H. Phys. Rev. B 57 (1998) 12727
28. Eyert V. J. Comput. Phys. 124 (1996) 271
29. Eyert V., Siberchicot B., and Verdaguer M. Phys. Rev. B 56 (1997) 8959
30. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
31. Hoffman R., and Zheng C. J. Phys. Chem. 89 (1985) 4175
32. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 9 (1990) 5397
33. Ruiz E., Cano J., Alvarez S., and Almemany P. J. Comput. Chem. 20 (1999) 1391
34. Ruiz E., Polo V., Cano J., and Alvarez S. J. Chem. Phys. 123 (2005) 164110
35. Adamo C., Barone V., Bencini A., Broer R., Filatov M., Harrison N.M., Illas F., Malrieu J.P., and Moreira I.d.P.R. J. Chem. Phys. 124 (2006) 107101
36. Ruiz E., Cano J., Alvarez S., and Polo V. J. Chem. Phys. 124 (2006) 107102
37. Shaefer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829
38. Masciocchi N., Attilio Ardizzoia G., Maspero A., LaMonica G., and Sironi A. Inorg. Chem. 38 (1999) 3657
39. Stoner E.C. Proc. Phys. Soc. Lond. A 169 (1939) 339