THeoretical studies of direct exchange couplings between transition metal ions I. Naked binuclear chromium(II) and molybdenum (II) systems

Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals

Volumn 285-286, Issue , 1996, Pages 193-200

  Nishino, Masamichi ^a   Tanaka, Mitsuhiro ^a   Takeda, Sadamu ^a   Mashima, Kazushi ^a   Mori, Wasuke ^a   Tani, Kazuhide ^a   Nakamura, Akira ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; CHROMIUM ALLOYS; CORRELATION METHODS; ELECTRONS; ION EXCHANGE; IONS; MOLYBDENUM ALLOYS; TRANSITION METAL ALLOYS;

DENSITY FUNCTIONAL METHODS; EFFECTIVE EXCHANGE INTEGRALS; FORMAL QUADRUPLE BOND ORDERS; NAKED BINUCLEAR SYSTEMS;

SYSTEMS (METALLURGICAL);

EID: 4243188383     PISSN: 1058725X     EISSN: None     Source Type: Journal    
DOI: 10.1080/10587259608042286     Document Type: Article

References (26)

1. F. A. Cotton and R. A. Walton, Multiple bonds between metal atoms(2nd. ed.) (Clarrendon Press, Oxford, 1993).
2. (a) F. A. Cotton, Acc. Chem. Res., 11, 225 (1978);
3. (b) M. H. Chisholm and F. A. Cotton, Acc. Chem. Res., 11, 356 (1978).
4. K. Mashima, H.Nakano, and A. Nakamura, J. Am. Chem. Soc., 115, 11632 (1993).
5. K. Mashima, M. Tanaka, unpublished results.
6. J. C. Slater, Adv. Quant. Chem., 6, 1 (1972).
7. (a) K. Yamaguchi, Chem. Phys. Lett., 66, 395 (1979);
8. (b) K. Yamaguchi, ibid., 68, 477 (1979).
9. T. Ziegler, J. Am. Chem. Soc., 106, 5901 (1984).
10. K. Yamaguchi, H. Fukui and T. Fueno, Chem. Lett., 625 (1986).
11. K. Yamaguchi, Y. Takahara and T. Fueno, in Applied Quant. Chem. (V. H. Smith Jr., H. F. Schaefer III and K. Morokuma, Eds., Reidel, 1986) p155.
12. K. Yamaguchi, Y. Takahara, T. Fueno and K. Nasu, J. Appl. Phys., 26, L1362 (1987).
13. K. Yamaguchi, T. Tsunekawa, Y. Toyoda and T. Fueno, Chem. Phys. Lett., 143, 371 (1988).
14. (a) K. Yamaguchi, T. Fueno, K. Ueyama, A. Nakamura and M.-A. Ozaki, Chem. Phys. Lett., 164, 210 (1989);
15. (b) idem., ibid., 168, 56 (1990).
16. K. Yamaguchi, in Self-Consistent Field: Theory and Applications, (R. Carbo and M. Klobukowski, Eds. (Elsevier, Amsterdam, 1990) p. 727.
17. H. Tatewaki and S. Hujinaga, J. Chem. Phys., 72, 339 (1980).
18. A. D. Becke, Phys. Rev., A38, 3098 (1988).
19. C. Lee, W. Yang and R. G. Parr, Phys. Rev., B37, 785 (1988).
20. K. Takatsuka, T. Fueno and K. Yamaguchi, Theoret. Chem. Acta, 48, 176 (1978).
21. S. Yamanaka, T. Kawakami, H. Nagao and K. Yamaguchi, Chem. Phys. Lett., 231, 25 (1994).
22. F. A. Cotton, J. L. Eglin, B. Hong, and C. A. James, J. Am. Chem. Soc., 114, 4915 (1990).
23. F. A. Cotton, H. Chen, L. M. Daniels, and X. Feng, J. Am. Chem. Soc., 114, 8980 (1992).
24. M. J. Frisch, G. W.Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Oritiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
25. (a) M. Dupuis, A. Marquez and E. R. Davidson, "HONDO 95.3 from CHEM-Station", (1995);
26. (b) P. M. Kozlowski and E. R. Davidson, J. Chem. Phys., 100, 3672 (1994).