Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation

Journal of Chemical Physics

Volumn 131, Issue 22, 2009, Pages

  Barone, Vincenzo ^a   Cacelli, Ivo ^b   Ferretti, Alessandro ^c   Prampolini, Giacomo ^d  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF PISA   (Italy)

^c AREA DELLA RICERCA   (Italy)

^d UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BIRADICALS; DIRADICALS; FERROMAGNETIC AND ANTI-FERROMAGNETIC; FUTURE APPLICATIONS; HARTREE-FOCK; MAGNETIC INTERACTIONS; MOLECULAR SYSTEMS; MULTI REFERENCE CONFIGURATION INTERACTIONS; PERTURBATION THEORY; SPIN-SPIN COUPLINGS; VIRTUAL ORBITALS;

ANTIFERROMAGNETISM; SPIN DYNAMICS; SULFUR COMPOUNDS;

PERTURBATION TECHNIQUES;

EID: 72449159142     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3271240     Document Type: Article

References (37)

1. O. Kahn, Molecular Magnetism (VCH, New York, 1993).
2. L. Noodleman and J. G. Norman, J. Chem. Phys. 0021-9606 70, 4903 (1979) 10.1063/1.437369;
3. L. Noodleman, J. Chem. Phys. 0021-9606 74, 5737 (1981). 10.1063/1.440939
4. V. Barone, A. Bencini, I. Ciofini, and C. A. Daul, J. Phys. Chem. A 1089-5639 103, 4275 (1999) 10.1021/jp984479h;
5. C. Adamo, V. Barone, A. Bencini, F. Totti, and I. Ciofini, Inorg. Chem. 0020-1669 38, 1996 (1999) 10.1021/ic9812306;
6. M. E. Ali and S. N. Datta, J. Phys. Chem. A 1089-5639 110, 2776 (2006) 10.1021/jp057083w;
7. M. E. Ali, A. S. Roy, and S. N. Datta, J. Phys. Chem. A 1089-5639 111, 5523 (2007) 10.1021/jp073076r; (Pubitemid 47152433)
8. F. Illas I. D. P. R. Moreira, J. M. Bofill, and M. Filatov, Theor. Chem. Acc. 1432-881X 116, 587 (2006). 10.1007/s00214-006-0104-6 (Pubitemid 44304302)
9. A. Bencini, Inorg. Chim. Acta 0020-1693 361, 3820 (2008). 10.1016/j.ica.2008.03.076
10. I. P. R. Moreira and F. Illas, Phys. Chem. Chem. Phys. 1463-9076 8, 1645 (2006). 10.1039/b515732c
11. A. Bencini and F. Totti, J. Chem. Theory Comput. 1549-9618 5, 144 (2009). 10.1021/ct800361x
12. P. De Loth, P. Cassoux, J. P. Daudey, and J. -P. Malrieu, J. Am. Chem. Soc. 0002-7863 103, 4007 (1981) 10.1021/ja00404a007;
13. C. J. Calzado, C. Angeli, D. Taratiel, R. Caballol, and J. -P. Malrieu, J. Chem. Phys. 0021-9606 131, 044327 (2009). 10.1063/1.3185506
14. J. Miralles, J. P. Daudey, and R. Caballol, Chem. Phys. Lett. 0009-2614 198, 555 (1992) 10.1016/0009-2614(92)85030-E;
15. J. Miralles, O. Castell, R. Caballol, and J. -P. Malrieu, Chem. Phys. 0301-0104 172, 33 (1993). 10.1016/0301-0104(93)80104-H
16. O. Castell, R. Caballol, R. Subra, and A. Grand, J. Phys. Chem. 0022-3654 99, 154 (1995). 10.1021/j100001a027
17. C. de Graaf, C. Sousa, I. d. P. R. Moreira, and F. Illas, J. Phys. Chem. A 1089-5639 105, 11371 (2001) 10.1021/jp013554c; (Pubitemid 35381729)
18. C. Angeli, C. J. Calzado, R. Cimiraglia, S. Evangelisti, N. Guih́ry, T. Leininger, J. -P. Malrieu, D. Maynau, J. -V. P. Ruitz, and M. Sparta, Mol. Phys. 0026-8976 101, 1389 (2003) 10.1080/0026897031000082149;
19. J. Cabrero, N. Ben Amor, C. de Graaf, F. Illas, and R. Caballol, J. Phys. Chem. A 1089-5639 104, 9983 (2000) 10.1021/jp001908e; (Pubitemid 32021571)
20. F. Neese, J. Chem. Phys. 0021-9606 119, 9428 (2003). 10.1063/1.1615956
21. C. J. Calzado, J. Cabrero, J. -P. Malrieu, and R. Caballol, J. Chem. Phys. 0021-9606 116, 2728 (2002). 10.1063/1.1430740 (Pubitemid 34207539)
22. C. J. Calzado, J. Cabrero, J. -P. Malrieu, and R. Caballol, J. Chem. Phys. 0021-9606 116, 3985 (2002). 10.1063/1.1446024 (Pubitemid 34459314)
23. N. Queralt, D. Taratiel, C. de Graaf, R. Caballol, R. Cimiraglia, and C. Angeli, J. Comput. Chem. 0192-8651 29, 994 (2008). 10.1002/jcc.20859
24. V. Barone, I. Cacelli, A. Ferretti, and M. Girlanda, J. Chem. Phys. 0021-9606 128, 174303 (2008). 10.1063/1.2912944 (Pubitemid 351644889)
25. V. Barone, I. Cacelli, and A. Ferretti, J. Chem. Phys. 0021-9606 130, 094306 (2009). 10.1063/1.3077029
26. J. -B. Rota, L. Norel, C. Train, N. Ben Amor, D. Maynau, and V. Robert, J. Am. Chem. Soc. 0002-7863 130, 10380 (2008). 10.1021/ja802027u
27. R. Bastardis, N. Guihery, and C. de Graaf, J. Chem. Phys. 0021-9606 129, 104102 (2008). 10.1063/1.2975336
28. V. Barone, I. Cacelli, A. Ferretti, and G. Prampolini, Phys. Chem. Chem. Phys. 1463-9076 11, 3854 (2009). 10.1039/b902051a
29. B. Huron, J. -P. Malrieu, and P. Rancurel, J. Chem. Phys. 0021-9606 58, 5745 (1973). 10.1063/1.1679199
30. S. Evangelisti, J. P. Daudey, and J. -P. Malrieu, Chem. Phys. 0301-0104 75, 91 (1983) 10.1016/0301-0104(83)85011-3;
31. C. Angeli and M. Persico, Theor. Chem. Acc. 1432-881X 98, 117 (1997). 10.1007/s002140050285 (Pubitemid 128003453)
32. F. Neese, T. Petrenko, D. Ganyushin, and G. Olbrich, Coord. Chem. Rev. 0010-8545 251, 288 (2007). 10.1016/j.ccr.2006.05.019
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Gaussian Inc., Pittsburgh, PA, 2003.
34. See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3271240 E-JCPSA6-131-054947 for coordinates and for the separate contribution of σ and π orbitals to the singlet-triplet energy gap.
35. M. W. Schmidt, K. K. Baldridge, J. A. Boats, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
36. R. Cimiraglia and M. Persico, J. Comput. Chem. 0192-8651 8, 39 (1987). 10.1002/jcc.540080105
37. V. Barone, I. Cacelli, P. Cimino, A. Ferretti, S. Monti, and G. Prampolini, " Magnetic interactions in phenyl-bridged nitroxide diradicals: Conformation effects by multireference and broken symmetry DFT approaches.," J. Phys. Chem. A 1089-5639 (submitted).