Resonating broken-symmetry approach to biradicals and polyradicals

International Journal of Quantum Chemistry

Volumn 106, Issue 15, 2006, Pages 3303-3311

  Takeda, R ^a   Yamanaka, S ^a   Yamaguchi, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Polyradical systems; Resonating broken symmetry approach; Resonating Hartree Fock configuration interaction method; Spin projection

Indexed keywords

ELECTRONS; HYDROGEN; MATHEMATICAL MODELS; RESONANCE;

POLYRADICAL SYSTEMS; RESONATING BROKEN-SYMMETRY APPROACH; RESONATING HARTREE-FOCK CONFIGURATION INTERACTION; SPIN PROJECTION;

QUANTUM THEORY;

EID: 33750911581     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21203     Document Type: Conference Paper

References (47)

1. Mott, N. F. Proc Phys Soc London 1949, A62, 416.
2. Slater, J. C. Phys Rev 1951, 82, 538.
3. Hubbard, J. Proc R Soc London 1964, A281, 401.
4. Anderson, P. W. Mat Res Bull 1973, 8, 153.
5. Anderson, P. W. Science 1987, 235, 1196.
6. Anderson, P. W. Adv Phys 1997, 46, 3.
7. Kohn, W.; Sham, L. J. Phys Rev 1965, 1140, A1133.
8. Szabo, A.; Ostlund, N. S. Modem Quantum Chemistry; Macmillan: New York, 1982.
9. Yamaguchi, K. Chem Phys Lett 1975, 33, 330.
10. Yamaguchi, K. Chem Phys Lett 1975, 35, 230.
11. Yamaguchi, K. Chem Phys Lett 1979, 66, 395.
12. Noodleman, L.; Norman, J. G. J Chem Phys 1979, 70, 4903.
13. Mitani, M.; Yamaki, D.; Takano, Y.; Kitagawa, Y.; Yoshioka, Y.; Yamaguchi, K. J Chem Phys 2000, 113, 10486.
14. Yoshida, K. Theory of Magnetism; Springer: Berlin, 1996.
15. Itoh, K.; Kinoshita, M., Eds. Molecular Magnetism; Gordon & Breach: New York, 2000.
16. Yamaguchi, K.; Ohta, K.; Yabushita, S.; Fueno, T. Chem Phys Lett 1977, 49, 555.
17. Yamaguchi, K. Chem Phys Lett 1979, 68, 477.
18. Roos, B. O. Int J Quantum Chem 1980, S14, 175.
19. Yamaguchi, K. Int J Quantum Chem 1980, S14, 269.
20. Pulay, P.; Hamilton, T. P. J Chem Phys 1988, 88, 4926.
21. Pulay, P.; Hamilton, T. P. J Chem Phys 1988, 90, 3637.
22. Yamaguchi, K.; Kawakami, T.; Yamaki, D. Chem Phys Lett 1977, 49, 9.
23. Yamanaka, S.; Okumura, M.; Nagao, H. Chem Phys Lett 1995, 233, 88.
24. Li, X.; Paldus, J. J Chem Phys 2006, 124, 174101.
25. Li, X.; Paldus, J. J Chem Phys 2003, 119, 5346.
26. Li, X.; Paldus, J. J Chem Phys 2003, 118, 6769.
27. Fukutome, H. Prog Theor Phys 1988, 80, 417.
28. Heitier, W.; London, F. Z Phys 1927, 44, 455.
29. Pauling, L. The Nature of the Chemical Bond; 3rd ed.; Cornell University Press: Ithaca, NY, 1960.
30. Goddard, W. A., III. Phys Rev 1967, 157, 73.
31. Goddard, W. A., III; Ladner, R. C. J Am Chem Soc 1971, 93, 6750.
32. Goddard, W. A., III; Dunning, T. H., Jr.; Hunt, W. J.; Hay, P. J. Acc Chem Res 1973, 6, 368.
33. Yamanaka, S.; Yamaguchi, K. Bull Chem Soc Jpn 204, 77, 1269.
34. Savin, A.; Flad, J. Int J Quantum Chem 1995, 56, 327.
35. Gräfenstein, C. G.; Cremer, J. Chem Phys Lett 2000, 316, 569.
36. Takeda, R.; Yamanaka, S.; Yamaguchi, K. Chem Phys Lett 2002, 366, 321.
37. Takeda, R.; Yamanaka, S.; Yamaguchi, K. Int J Quantum Chem 2004, 96, 463.
38. Yamanaka, S.; Nakata, K.; Takada, T.; Kusakabe, K.; Ugalde, J. M.; Yamaguchi, K. Chem Lett 2006, 35, 242.
39. Yamanaka, S.; Nakata, K.; Ukai, T.; Takada, T.; Yamaguchi, K. Int J Quantum Chem in press.
40. Yamaguchi, K.; Fukui, H.; Fueno, T. Chem Lett 1986, 625.
41. Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem Phys Lett 1988, 149, 537.
42. Yamaguchi, K.; Toyoda, Y.; Fueno, T. Synth Met 1987, 19, 81.
43. Yamanaka, S.; Kawakami, T.; Nagao, H.; Yamaguchi, K. Chem Phys Lett 1994, 231, 25.
44. Yamanaka, S.; Takeda, R.; Shoji, M.; Kitagawa, Y.; Honda, H.; Yamaguchi, K. Int J Quantum Chem 2005, 105, 605.
45. Löwdin, P.-O. Adv Chem Phys 1970, 5, 185.
46. Mcweeny, R. Methods of Molecular Quantum Mechanics; Academic Press: San Diego, CA, 1992.
47. Caneschi, A.; Gatteschi, D.; Sangregorio, C.; Sessoli, R.; Sorace, L.; Cornia, A.; Novak, M. A.; Pulsen, C.; Wernsdorfer, W. J Magn Magn Mater 1999, 200, 182.