Low-lying electronic states and molecular structure of FeO2 and FeO-2

Chemical Physics Letters

Volumn 274, Issue 5-6, 1997, Pages 411-421

  Cao, Zexing ^a,c   Duran, Miquel ^b   Solà, Miquel ^b  

^a HUNAN NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF GIRONA   (Spain)

^c XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031571503     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00686-6     Document Type: Article

References (27)

1. [1] (a) L.I. Simandi, Dioxygen Activation and Homogeneous Catalytic Oxidation; Elsevier, Amsterdam, 1991.
2. (b) L.I. Simandi, Catalytic Activation of Dioxygen by Metal Complexes, Kluwer, Dordrecht, 1992.
3. [2] (a) N. Kitajima, Y. Moro-oka, J. Chem. Soc. Dalton Trans. (1993) 2665.
4. (b) L. Shu, J.C. Nesheim, K. Kauffmann, E. Münck. J.D. Lipscomb, L. Que Jr., Science 275 (1997) 515.
5. [3] G. Blyholder, J. Head, F. Ruette, Inorg. Chem. 21 (1982) 1539.
6. [4] M. Helmer, J.M.C. Plane, J. Chem. Soc. Faraday Trans. 90 (1994) 395.
7. [5] P.D. Lyne, D.M.P. Mingos, T. Ziegler, A. Downs, Inorg. Chem. 32 (1993) 4785.
8. [6] (a) G.V. Chertihin, W. Saffel, J.T. Yustein, L. Andrews, M. Neurock, A. Ricca, C.W. Bauschlicher, J. Phys. Chem. 100 (1996) 5261.
9. (b) L. Andrews, G.V. Chertihin, A. Ricca, C.W. Bauschlicher, J. Am, Chem. Soc. 118 (1996) 467.
10. [7] Z. Cao, J. Mol. Struct. (Theochem) 365 (1996) 211.
11. [8] S. Abramowitz, N. Acquista, I.W. Levin, Chem. Phys. Lett. 50 (1977) 423.
12. [9] S. Chang, G. Blyholder, J. Fernandez, Inorg. Chem. 20 (1981) 2813.
13. [10] (a) L.V. Serebrennikov, Vestn. Mosk. Univ. Ser. 2, Khim. 29 (1988) 451.
14. (b) L.V. Serebrennikov, Sc. D. Thesis, Moscow State University, 1990, Moscow.
15. [11] R.L. Whetten, D.M. Cox, D.J. Trevor, A. Kaldor, J. Phys. Chem. 89 (1984) 566.
16. [12] S.A. Mitchell, P.A. Hackett, J. Chem. Phys. 93 (1990) 7822.
17. [13] J. Fan, L.S. Wang, J. Chem. Phys. 102 (1995) 8714.
18. [14] S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, H. Tatewaki, Gaussian Basis sets for Molecular Calculations, Elsevier, Amsterdam, 1984.
19. [15] T.H. Dunning, J. Chem. Phys. 55 (1971) 716.
20. [16] A.K. Rappe, T.A. Smedley, W.A. Goddard III, J. Phys. Chem. 85 (1981) 2607.
21. [17] C. Liang, H.F. Schaefer III, Chem. Phys. Lett. 169 (1990) 150.
22. [18] Z. Cao, J. Zhang, A. Tian, G. Yan, J. Mol. Struct. (Theochem) 333 (1995) 191.
23. [19] G.E. Scuseria, H.F. Schaefer III, J. Chem. Phys. 90 (1989) 3700.
24. [20] J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
25. [21] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.
26. [22] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheesman, T. Keith, G.A, Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andrés, E.S. Replogle, R. Gomerts, R.L. Martin, DJ. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople, Gaussian 94, Revision A.1, Gaussian, Pittsburgh, PA, 1995.
27. [23] D. Schröder, A. Fiedler, J. Schwarz, H. Schwarz, Inorg. Chem. 33 (1994) 5094.