A theoretical tool for the analysis of adsorbate-surface bond interactions

Surface Science

Volumn 349, Issue 2, 1996, Pages 241-247

  Ruette, F ^a   Poveda, F M ^a,b   Sierraalta, A ^a   Rivero, J ^a  

^a Lab de Química Computational   (Venezuela)

^b UNIVERSIDAD NACIONAL DE COLOMBIA   (Colombia)

Author keywords

Chemisorption; Models of surface chemical reactions; Nickel carbide; Semi empirical models and model calculations; Surface energy; Surface stress

Indexed keywords

ADSORPTION; CALCULATIONS; CHEMICAL BONDS; CHEMISORPTION; INTERFACIAL ENERGY; MATHEMATICAL MODELS; NICKEL COMPOUNDS; STRESSES;

ADSORPTION ENERGY; BOND ACTIVATION; BOND FORMATION; DIATOMIC BOND ENERGY; NICKEL CARBIDE;

SURFACE STRUCTURE;

EID: 0030126542     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(95)01043-2     Document Type: Article

References (21)

1. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1841.
2. K. Ruedenberg, Rev. Mod. Phys. 34 (1962) 326.
3. J.A. Pople, D.P. Santry and G.A. Segal, J. Chem. Phys. 43 (1965) S129.
4. J.B. Moffat and H.E. Popkie, Int. J. Quantum Chem. II (1968) 565.
5. H. Fischer and H. Kollmar, Theoret. Chim. Acta 16 (1970) 163.
6. J.B. Moffat and K.F. Tang, J. Phys. Chem. 79 (1975) 654.
7. H. Kollmar, Theoret. Chim. Acta 50 (1978) 235.
8. M. Sanchez and F. Ruette, J. Mol. Struct. THEOCHEM 254 (1992) 335.
9. M. Giambiagi, M.S. de Giambiagi and K.C. Mundim, Struct. Chem. 1 (1990) 423.
10. (a) F. Ruette, E. Ludeña and A. Hernández, Int. J. Quantum. Chem. 29 (1986) 1351.
11. (b) F. Ruette and G. Blyholder, Theoret. Chim. Acta 74 (1988) 137.
12. (c) L.J. Rodríguez, F. Ruette, G.R. Castro, E.V. Ludeña and A.J. Hernández, Theoret. Chim. Acta 77 (1989) 39.
13. G. Blyholder, J. Head and F. Ruette, Theoret. Chim. Acta 60 (1982) 429.
14. F. Ruette, A. Sierraalta and A. Hernández in: Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, Ed. F. Ruette (Kluwer, Dordrecht, 1992) p. 320, and references therein.
15. J.A. Pople and D.L. Beveridge, Approximate Molecular Orbital Theory (McGraw-Hill, New York, 1970) p. 67.
16. I. Meyer, in: Modelling of Structure and Properties of Molecules, Ed. Z.B. Maksic (Wiley, New York, 1987) p. 147.
17. (a) Handbook of Chemistry and Physics 53rd ed. (CRC, Cleveland, OH, 1973) p. F-189.
18. (b) C.J. Wu and E.A. Carter, J. Am. Chem. Soc. 112 (1990) 5893.
19. (c) A. Streitwieser and C.H. Heathcock, Introduction to Organic Chemistry (Macmillan, New York, 1973) p. 573, p. 1186.
20. J.M Thomas and W.J. Thomas, Introduction to the Principles of Heterogeneous Catalysis (Academic Press, London, 1967) p. 29.
21. F. Ruette and F.M. Poveda, in: Electron Processes at Solid Surfaces, Eds. E. Ilisca and K. Makoshi (World Scientific, Singapore), in press.