Ab initiomolecular and solid-state studies of the spin crossover system [Fe(phen)2(NCS)2]

Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

Volumn 65, Issue 5, 2010, Pages 565-570

  Matar, Samir F ^a   Létard, Jean François ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

DFT; Equation of state; Inorganic complexes; IR; Raman; Spin crossover

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC ASSESSMENT; ELECTRONIC STRUCTURE; GROUND STATE; HYDRAULIC STRUCTURES; IRIDIUM; SPIN FLUCTUATIONS;

AB INITIO COMPUTATIONS; EQUATION OF STATE; INORGANIC COMPLEXES; IR AND RAMAN SPECTRA; ISOLATED MOLECULES; RAMAN; SPIN CROSSOVERS; TOTAL ENERGY;

EQUATIONS OF STATE;

EID: 77953823437     PISSN: 09320776     EISSN: None     Source Type: Journal    
DOI: 10.1515/znb-2010-0505     Document Type: Article

References (27)

1. Ch. Baldé, C. Desplanches, A. Wattiaux, Ph. Guionneau, Ph. Gütlich, J.-F. Létard, Dalton Trans. 2008, 20, 2702.
2. A. Bousseksou, J. J. McGarvey, F. Varret, J. A. Real, J.-P. Tuchagues, A. C. Dennis, M. L. Boillot, Chem. Phys. Lett. 2000, 318, 409.
3. For a general review, see: Ph. Gütlich, H. A. Goodwin (Eds.), Spin Crossover in Transition Metal Compounds, Topics in Current Chemistry, Vol.233, Springer, Berlin, Heidelberg, New York, 2004.
4. J.-F. Létard, P. Guionneau, L. Rabardel, J. A. K. Howard, A.E. Goeta, D. Chasseau, O. Kahn, Inorg. Chem. 1998, 37, 4432.
5. V.K. Pálfi, Th. Guillon, H. Paulsen, G. Molnar, A. Bousseksou, C. R. Chimie 2005, 8, 1317.
6. H. Paulsen, L. Duelund, H.Winkler, H. Toftlund, A.X. Trautwein. Inorg. Chem. 2001, 40, 2201.
7. M. Reiher, J. Chem. Phys. 2002, 117, 4729.
8. M. Reiher, Inorg. Chem. 2002, 41, 6928
9. H. Paulsen, R. Benda, C. Herta, V. Schünemann, A. I. Chumakov, L. Duelund, H.Winkler, H. Toftlund, A.X. Trautwein, Phys. Rev. Lett. 2001, 86, 1351.
10. L. Kabalan, S. F. Matar, M. Zakhour, J. F. Létard, Z. Naturforsch. 2008, 63b, 154.
11. B. Gallois, J.A. Real, C. Hauw, J. Zarembowitch, Inorg. Chem. 1990, 29, 1152.
12. P. Honenberg, W. Kohn, Phys. Rev. B 1964, 136, 864.
13. W. Kohn, L. J. Sham, Phys. Rev. A 1965, 140, 1133.
14. A. D. Becke, J. Chem. Phys. 1988, 88, 2547.
15. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 1988, 37, 785.
16. 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 (USA) 2004.
17. C. Brehm, M. Reiher, S. Schneider, J. Phys. Chem. A 2002, 106, 12024.
18. M. Sorai, S. Seki, J. Phys. Chem. Solids 1975, 35, 555.
19. G. Kresse, J. Hafner, Phys. Rev. B 1993, 47, 558.
20. G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169.
21. D. M. Ceperley, B. J. Alder, Phys. Rev. Lett. 1980, 45, 1196.
22. A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397.
23. F. Birch, J. Geophys. Res. 1978, 83, 1257.
24. M. Mattesini, S. F. Matar, Phys. Rev. B 2002, 65, 075110.
25. S. F. Matar, Solid State Sci. 2010, 12, 59.
26. Ph. Guionneau, unpublished results, 2010; private communication.
27. V. Eyert, The Augmented Spherical Wave Method-A Comprehensive Treatment, Lect. Notes Phys., Vol.719, Springer, Berlin Heidelberg, 2007.