Charge response study of the toluene-[V2O5] chemisorption clusters: Two reactant approach

Journal of Molecular Catalysis A: Chemical

Volumn 112, Issue 2, 1996, Pages 167-194

  Nalewajski, Roman F ^a   Korchowiec, J ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030601573     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/1381-1169(96)00130-6     Document Type: Article

References (34)

1. [1] R.F. Nalewajski, Struct. Bond. 80 (1993) 115; in: Proceedings of the NATO ASI on Density Functional Theory, II Ciocco, August 16-27, 1993, E.K.U. Gross and R.M. Dreizler (Eds.) (Plenum Press, New York, 1995) p. 339; B.G. Baekelandt, W.J. Mortier and R.A. Schoonheydt, Struct. Bond. 80 (1993) 187.
2. [1] R.F. Nalewajski, Struct. Bond. 80 (1993) 115; in: Proceedings of the NATO ASI on Density Functional Theory, II Ciocco, August 16-27, 1993, E.K.U. Gross and R.M. Dreizler (Eds.) (Plenum Press, New York, 1995) p. 339; B.G. Baekelandt, W.J. Mortier and R.A. Schoonheydt, Struct. Bond. 80 (1993) 187.
3. [1] R.F. Nalewajski, Struct. Bond. 80 (1993) 115; in: Proceedings of the NATO ASI on Density Functional Theory, II Ciocco, August 16-27, 1993, E.K.U. Gross and R.M. Dreizler (Eds.) (Plenum Press, New York, 1995) p. 339; B.G. Baekelandt, W.J. Mortier and R.A. Schoonheydt, Struct. Bond. 80 (1993) 187.
4. [2] R.F. Nalewajski, J. Korchowiec and A. Michalak, in: Topics in Current Chemistry: Density Functional Theory of Chemical Reactivity, R.F. Nalewajski (Ed.) (Springer-Verlag, Heidelberg), 183 (1996) 25.
5. [3] R.F. Nalewajski and J. Korchowiec, Charge Sensitivity Approach to Molecular Structure and Chemical Reactivity (World Scientific, Singapore, 1996), in press.
6. [4] B.G. Baekelandt, G.O.A. Janssens, H. Toufar, W.J. Mortier, R.A. Schoonheydt and R.F. Nalewajski, J. Phys. Chem. 99 (1995) 9784.
7. [5] R.F. Nalewajski, Int. J. Quantum Chem. 56 (1995) 453; R.F. Nalewajski, Int. J. Quantum Chem., in press.
8. [5] R.F. Nalewajski, Int. J. Quantum Chem. 56 (1995) 453; R.F. Nalewajski, Int. J. Quantum Chem., in press.
9. [6] R. Pariser, J. Chem. Phys. 21 (1953) 568; K. Ohno, Theor. Chim. Acta 10 (1968) 111; Adv. Quant. Chem. 4 (1967) 239.
10. [6] R. Pariser, J. Chem. Phys. 21 (1953) 568; K. Ohno, Theor. Chim. Acta 10 (1968) 111; Adv. Quant. Chem. 4 (1967) 239.
11. [6] R. Pariser, J. Chem. Phys. 21 (1953) 568; K. Ohno, Theor. Chim. Acta 10 (1968) 111; Adv. Quant. Chem. 4 (1967) 239.
12. [7] P. Hohenberg and W. Kohn, Phys. Rev. B 136 (1964) 864; W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133.
13. [7] P. Hohenberg and W. Kohn, Phys. Rev. B 136 (1964) 864; W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133.
14. [8] R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989), and references therein.
15. [9] R.M. Dreizler and E.K.U. Gross, Density Functional Theory: an Approach to the Quantum Many-Body Problem (Springer-Verlag, Heidelberg, 1990).
16. [10] R.F. Nalewajski, J. Korchowiec, R. Tokarz, E. Broclawik and M. Witko, J. Mol. Catal. 77 (1992) 165; R.F. Nalewajski and J. Korchowiec, J. Mol. Catal. 82 (1993) 383.
17. [10] R.F. Nalewajski, J. Korchowiec, R. Tokarz, E. Broclawik and M. Witko, J. Mol. Catal. 77 (1992) 165; R.F. Nalewajski and J. Korchowiec, J. Mol. Catal. 82 (1993) 383.
18. [11] R.F. Nalewajski, J. Korchowiec and A. Michalak, Proc. Indian Acad. Sci. (Chemical Sci.) 106 (1994) 353.
19. [12] R.F. Nalewajski and A. Michalak, Int. J. Quantum Chem. 56 (1995) 603.
20. [13] M. Witko, R. Tokarz and J. Haber, J. Mol. Catal. 66 (1991) 205, 357; M. Witko, J. Haber and R. Tokarz, J. Mol. Catal. 82 (1993) 457; J. Haber and M. Witko, Catal. Today, 23 (1995) 311.
21. [13] M. Witko, R. Tokarz and J. Haber, J. Mol. Catal. 66 (1991) 205, 357; M. Witko, J. Haber and R. Tokarz, J. Mol. Catal. 82 (1993) 457; J. Haber and M. Witko, Catal. Today, 23 (1995) 311.
22. [13] M. Witko, R. Tokarz and J. Haber, J. Mol. Catal. 66 (1991) 205, 357; M. Witko, J. Haber and R. Tokarz, J. Mol. Catal. 82 (1993) 457; J. Haber and M. Witko, Catal. Today, 23 (1995) 311.
23. [14] R.F. Nalewajski and J. Korchowiec, Computers Chem. 19 (1995) 217.
24. [15] A. Michalak and K. Hermann, unpublished results.
25. [16] O. Madelung (Ed.), Landolt-Börnstein: Numerical Data and Functional Relationships in Sciences and Technology: Crystal and Solid State Physics, Vol. 17: Semiconductors: (g) -Physics of Non-Tetrahedrally Bonded Binary Compounds III (Springer-Verlag, Heidelberg, 1984) p. 486.
26. [17] R.F. Nalewajski, Int. J. Quantum Chem. 49 (1994) 675.
27. [18] J. Korchowiec, H. Gerwens and K. Jug, Chem. Phys. Lett. 222 (1994) 58.
28. [19] D.N. Nanda and K. Jug, Theoret. Chim. Acta 57 (1980) 95; K. Jug, R. Iffert and J. Schulz, Int. J. Quantum Chem. 32 (1992) 265; K. Jug, J. Comput. Chem. 13 (1992) 85.
29. [19] D.N. Nanda and K. Jug, Theoret. Chim. Acta 57 (1980) 95; K. Jug, R. Iffert and J. Schulz, Int. J. Quantum Chem. 32 (1992) 265; K. Jug, J. Comput. Chem. 13 (1992) 85.
30. [19] D.N. Nanda and K. Jug, Theoret. Chim. Acta 57 (1980) 95; K. Jug, R. Iffert and J. Schulz, Int. J. Quantum Chem. 32 (1992) 265; K. Jug, J. Comput. Chem. 13 (1992) 85.
31. [20] A. Gołebiewski, R.F. Nalewajski and M. Witko, Acta Phys. Polon. A 51 (1977) 617; A. Gołebiewski, in: Theory-Structure Properties of Complex Compounds (Polish Scientific Publiers, Warsaw, 1979) p. 117, and references therein.
32. [20] A. Gołebiewski, R.F. Nalewajski and M. Witko, Acta Phys. Polon. A 51 (1977) 617; A. Gołebiewski, in: Theory-Structure Properties of Complex Compounds (Polish Scientific Publiers, Warsaw, 1979) p. 117, and references therein.
33. [21] J.P. Perdew, R.G. Parr, M. Levy and J.L. Balduz, Phys. Rev. Lett. 49 (1982) 1691.
34. [22] R.F. Nalewajski and A. Michalak, J. Phys. Chem., submitted for publication.