Chemical bonding, less screening, and Hund's rule revisited

International Journal of Quantum Chemistry

Volumn 105, Issue 6, 2005, Pages 687-700

  Yamanaka, S ^a   Koizumi, K ^a   Kitagawa, Y ^a   Kawakami, T ^a   Okumura, M ^a   Yamaguchi, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

CASCI; Chemical bond; Density functional theory; Electron correlation effects; Hund's rule

Indexed keywords

COMPUTATIONAL METHODS; DENSITY (SPECIFIC GRAVITY); MOLECULAR DYNAMICS; QUANTUM THEORY;

CASCI; DENSITY FUNCTIONAL THEORY (DFT); ELECTRON CORRELATION EFFECTS; HUND'S RULE;

CHEMICAL BONDS;

EID: 30544438266     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20784     Document Type: Conference Paper

References (49)

1. Nakamura, A.; Ueyama, N.; Yamaguchi, K., Eds. Organometallic Conjugation; Springer: Berlin, 2002.
2. Yamaguchi, K. In Molecular Magnetism; Itoh, K.; Kinoshita, M., Eds.; Gordon and Breach: New York, 2000.
3. Yoshida, K. Theory of Magnetism; Springer: Berlin, 1996.
4. Heitler, W.; London, F. Z Phys 1927, 44, 455.
5. Anderson, P. W. Phys Rev 1959, 115, 2.
6. (a) Feinberg, M. J.; Ruedenberg, K. Adv Quantum Chem 1975, 10, 27;
7. (b) Rudenberg, K. Rev Mod Phys 1962, 34, 326.
8. Löwdin, P.-O. Adv Chem Phys 1959, 2, 207.
9. Katriel, J.; Pauncz, R. Adv Quantum Chem 1975, 10, 143.
10. (a) Hujinaga, S. Molecular Orbital; Iwanami Shoten: Tokyo, 1980 [in Japanese];
11. (b) Yasuhara, H.; Umezawa, N.; Sakuma, R. Solid State Phys 2004, 39, 722 [in Japanese];
12. (c) Hongo, K.; Maezono, R.; Kawazoe, Y.; Yasuhara, H.; Towler, M. D.; Needs, R. J. J Chem Phys 2004, 121, 7144.
13. (a) Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Macmillan: New York, 1982;
14. (b) Simons, J.; Nichols, J. Quantum Mechanics in Chemistry; Oxford University Press: New York, 1997.
15. Nagao, H.; Nakano, M.; Yamanaka, S.; Shigeta, Y.; Yamada, S.; Yamaki, D. ; Shigemoto, I.; Kiribayashi, S.; Yamaguchi, K. Int J Quantum Chem 1996, 60, 79.
16. Koch, W.; Hothausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: New York, 2001; and references therein.
17. Sakurai, J. J. Modern Quantum Mechanics; WA Benjamin/Cummings: Menlo Park, 1985.
18. Colle, R.; Moscardo, F.; Riani, P.; Salvetti, O. Theor Chim Acta 1977, 44, 1;
19. Colle, R.; Montagnani, R.; Riani, P.; Salvetti, O. Theor Chim Acta 1978, 49, 37.
20. Pauling, L. The Nature of the Chemical Bond; 3rd Ed.; Cornell University Press: Ithaca, NY, 1960.
21. Yamanaka, S.; Takeda, R.; Kawakami, T.; Nakano, S.; Yamaki, D.; Yamada, S.; Nakata, K.; Sakuma, T.; Takada, T.; Yamaguchi, K. Int J Quantum Chem 2003, 95, 512.
22. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Macmillan: New York, 1982.
23. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
24. (a) Averill, F. W.; Painter, G. S. Phys Rev B 1981, 24, 6795;
25. (b) Nagy, A. Phys Rev A 1992, 46, 5417.
26. (a) Yamanaka, S.; Kawakami, T.; Nagao, H.; Yamaguchi, K. Chem Phys Lett 1994, 231, 25;
27. (b) Yamanaka, S.; Takeda, R.; Shoji, M.; Kitagawa, Y.; Yamaguchi, K. Int J Quantum Chem (in press).
28. von Barth, U.; Hedin, L. J Phys C Solid State Phys 1972, 5, 1629.
29. Takeda, R.; Yamanaka, S.; Yamaguchi, K. Int J Quantum Chem 2003, 93, 317.
30. (a) Yamanaka, S.; Yamaki, D.; Shigeta, Y.; Nagao, H.; Yoshioka, Y.; Suzuki, N.; Yamaguchi, K. Int J Quantum Chem 2000, 80, 664;
31. (b) Yamanaka, S.; Yamaki, D.; Kiribayashi, S.; Yamaguchi, K. Int J Quantum Chem 2001, 85, 421.
32. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
33. Becke, A. Phys Rev A 1988, 38, 3098.
34. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, S. A.; Pederson, M. R.; Signgh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671.
35. Becke, A. J Chem Phys 1993, 98, 5648.
36. Becke, A. J Chem Phys 1993, 98, 1372.
37. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Daniels, A. D.; Farkas, O.; Rabuck, A. D.; Raghavachari, K.; Ortiz, J. V. Gaussian 03, Revision A.1; Gaussian: Pittsburgh, PA, 2003.
39. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, A. J. J Comput Chem 1993, 14, 1347.
40. Park, K. T.; Terakura, K.; Oguchi, T.; Yanase, A.; Ikeda, M. J Phys Soc Jpn 1988, 57, 3445.
41. Becke, A. J Chem Phys 2003, 119, 2972.
42. (a) Handy, N.; Cohen, A. Mol Phys 2001, 99, 403;
43. (b) Polo, V.; Gräfenstein, J.; Cremer, D. Chem Phys Lett 2002, 352, 469;
44. Polo, V.; Kraka, E.; Cremer, D. Mol Phys 2002, 100, 1771.
45. Westhaus, P.; Sinanoglu, O. Phys Rev 1969, 183, 56.
46. (a) Yamaguchi, K.; Ohta, K.; Yabushita, S.; Fueno, T. Chem Phys Lett 1977, 49, 555;
47. (b) Takeda, R.; Yamanaka, S.; Yamaguchi, K. Chem Phys Lett 2002, 366, 321.
48. von Barth, U. Phys Rev A 1979, 20, 1693.
49. Zeigler, T.; Rauk, A.; Baerends, E. J. Theor Chim Acta 1977, 43, 261.