Theoretical study of the molecular structure for zirconium complexes

Ceramics International

Volumn 29, Issue 4, 2003, Pages 471-475

  Angeles Diaz Diez M ^a   Macías García, Antonio ^a   Silvero, Guadalupe ^a   Gordillo, Ruth ^a   Caruso, Ricardo ^b  

^a UNIVERSITY OF EXTREMADURA   (Spain)

^b UNIVERSIDAD NACIONAL DE ROSARIO   (Argentina)

Author keywords

A. Precursors; A. Sol gel processes; Computational study; D. ZrO2; DFT; Molecular structure

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; GELS; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; SOL-GELS; SPECTROSCOPIC ANALYSIS;

PRECURSORS;

ZIRCONIUM COMPOUNDS;

EID: 0037246497     PISSN: 02728842     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0272-8842(02)00189-X     Document Type: Article

References (20)

1. Brinker C.J., Scherer G.W. Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing. 1990;Academic Press, San Diego.
2. M. Atik, M.A. Aegerter, in: Proc. Sixth International Workshop on Glasses and Ceramics from Gels, Seville 1991, J. Non-Cryst. Solids, 1992, pp. 147-148, 813-819.
3. Zelinski B.J.J., Uhlmann D.R. Gel technology in ceramics. J. Phys. Chem. Solids. 45(10):1984;1069.
4. Livaje J., Henry M., Sanchez C. Prog. Solid State Chem. 18:1988;259.
5. Yoldas B.E. J. Non-Cryst. Solids. 63:1984;145.
6. Yoldas B.E. Material Research Society Symposium Proceeding. 1984;Elsevier Science, New York.
7. (a) Kohn W., Sham L.J. Phys. Rev. 140:1965;A1133
8. (b) Slater J.C. Quantum Theory of Molecular and Solids. 1974;McGraw-Hill, New York
9. (c) Vosko S.H., Wilk L., Nusair M. Canadian J. Phys. 58:1980;1200
10. (d) Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785-789
11. (e) Becke A.D. Phys. Rev. A. 38:1988;3098
12. (f) Becke A.D. J. Chem. Phys. 98:1993;1372
13. (g) Parr R.G. Yang, Density-Functional Theory of Atoms and Molecules. 1989;Oxford University Press, Oxford.
14. 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. Ortiz, 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. González, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
15. Hehre W.J., Radom L., Schleyer P.v.R., Pople J.A. Ab Initio Molecular Orbital Theory. 1986;Wiley, New York.
16. (a) Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;270
17. (b) Hay P.J., Wadt W.R. J. Chem. Phys. 8:1985;284
18. (c) Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;299.
19. Schaftenaar G., Noordik J.H. J. Comput.-Aided Mol. Des. 14:2000;123-134.
20. Cheeseman J.R., Trucks G.W., Keith T.A., Frisch M.J. J. Chem. Phys. 104:1996;5497.