Similarities and differences in the Hartree-Fock and densityfunctional description of the chemisorption bond

Surface Science

Volumn 442, Issue 3, 1999, Pages 463-476

  Márquez, Antonio M ^a   Lopez, Núria ^b   García Hernández, Maite ^b   Illas, Francesc ^b  

^a UNIVERSITY OF SEVILLE   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Ab initio quantum chemical methods and calculations; Ammonia; Analysis of chemisorption bond; Carbon monoxide; Chemisorption; Copper; CSOV; Decomposition of bonding energy; Platinum

Indexed keywords

AMMONIA; CARBON MONOXIDE; CHARGE TRANSFER; CHEMICAL BONDS; COPPER; DECOMPOSITION; ELECTRON ENERGY LEVELS; MATHEMATICAL MODELS; PLATINUM; POLARIZATION;

CONSTRAINED SPACE ORBITAL VARIATION (CSOV); DENSITY-FUNCTIONAL THEORY (DFT); HARTREE-FOCK MODEL; QUANTUM-CHEMICAL METHODS;

CHEMISORPTION;

EID: 0042422861     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(99)00961-9     Document Type: Article

References (40)

1. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1833.
2. K.A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88 (1988) 899.
3. S. Dapprich, G.J. Frenking, J. Phys. Chem. 99 (1995) 9352.
4. R.F.W. Bader, Atoms in Molecules, A Quantum Theory, Oxford University Press, Oxford, 1990.
5. J.A. Pople, D.P. Sautry, G.A. Seagal, J. Chem. Phys. 43 (1965) S129.
6. K.J. Morokuma, J. Chem. Phys. 55 (1971) 1236.
7. K.J. Morokuma, Ace. Chem. Res. 10 (1977) 249.
8. T. Ziegler, A. Rauk, Theor. Chim. Acta 46 (1977) 1.
9. P.S. Bagus, K. Hermann, C.W. Bauschlicher Jr., J. Chem. Phys. 81 (1984) 1966.
10. P.S. Bagus, K. Hermann, Phys. Rev. B 33 (1986) 2987.
11. P.S. Bagus, F. Illas, J. Chem. Phys. 96 (1992) 8962.
12. C.W. Bauschlicher, P.S. Bagus, C.J. Nelin, B.O. Ross, J. Chem. Phys. 85 (1986) 354.
13. Amsterdam Density Functional: User's Guide Examples Utilities, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
14. K.M. Neyman, V.A. Nasluzov, G.M. Zhidomirov, Catal. Lett. 40 (1996) 183.
15. K. Albert, K.M. Neyman, V.A. Nasluzov, S.Ph. Ruzankin, C. Yeretzian, N. Rösch, Chem. Phys. Lett. 245 (1995) 671.
16. K.M. Neyman, S.Ph. Ruzankin, N. Rösch, Chem. Phys. Lett. 246(1995) 546.
17. K.M. Neyman, P. Strodel, S.Ph. Ruzankin, N. Schiensog, H. Knoezinger, N. Rösch, Catal. Lett. 31 (1995) 273.
18. S.C. Chung, S. Kruger, S.Ph. Ruzankin, G. Pacchioni, N. Rösch, Chem. Phys. Lett. 248 (1996) 109.
19. G. Pacchioni, P.S. Bagus, Surf. Sci. 286 (1993) 317.
20. G. Pacchioni, P.S. Bagus, J. Chem. Phys. 93 (1990) 1209.
21. G. Pacchioni, G. Cogliandro, P.S. Bagus, Int. J. Quantum. Chem. 42 (1992) 1115.
22. P.S. Bagus, G. Pacchioni, Surf. Sci. 278 (1992) 427.
23. P.S. Bagus, F. Illas, Phys. Rev. B 42 (1990) 19852.
24. P.S. Bagus, G. Pacchioni, M.R. Philpott, J. Chem. Phys. 90 (1989) 4287.
25. L.G.M. Pettersson, P.S. Bagus, Phys. Rev. Lett. 56 (1986) 500.
26. K. Hermann, P.S. Bagus, C.J. Nelin, Phys. Rev. B 35 (1987) 9467.
27. F. Illas, N. López, J.M. Ricart, A. Clotet, J.C. Conesa, M. Fernández-García, J. Phys. Chem. 102 (1998) 8017.
28. F. Illas, S. Zurita, A.M. Marquez, J. Rubio, Surf. Sci. 376 (1997) 279.
29. A. Clotet, J.M. Ricart, F. Illas, Surf. Sci. 364 (1996) 89.
30. A. Clotet, J.M. Ricart, J. Rubio, F. Illas, Chem. Phys. 177 (1993) 61.
31. J.M. Ricart, A. Clotet, F. Illas, J. Rubio, J. Chem. Phys. 100 (1994) 1988.
32. S. Andersson, J.B. Pendry, Phys. Rev. Lett. 43 (1979) 363.
33. P.S. Bagus, K. Hermann, Phys. Rev. B 33 (1986) 2987.
34. D.F. Ogletree, M.A. van Hove, G.A. Somorjai, Surf. Sci. 173 (1986) 351.
35. F. Illas, N. Löpez, M. García-Hernández, I. de P.R. Moreira, J. Mol. Struct. (Theochem) 458 (1999) 93.
36. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
37. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
38. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
39. M. Dupuis, F. Johston, A. Maŕquez, HONDO 8.5 for CHEM-station, IBM Corporation, Kingston, NY (Hartree-Fock CSOV adaptation by F. Illas, J. Rubio and A. Maŕquez; DFT implementation by A. Marquez).
40. M. García-Hernández, N. Löpez, I. de P.R. Moreira, J.C. Paniagua, F. Illas, Surf. Sci. 430 (1999) 18.