Charge Sensitivities of the Externally Interacting Open Reactants

International Journal of Quantum Chemistry

Volumn 78, Issue 3, 2000, Pages 168-178

  Nalewajski, Roman F ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Catalytic systems activity; Charge sensitivities; Equilibrium states; Fukui functions; Hardness parameters; Le Ch telier Braun principle; Open molecular systems; Softness parameters; Surface reactivity; Theory of chemical reactivity

Indexed keywords

EID: 0009060686     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)78:3<168::AID-QUA4>3.0.CO;2-J     Document Type: Article

References (53)

1. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136B, 864. Kohn, W.; Sham, L. J. Phys Rev 1965, 140A, 1133. Mermin, N. D. Phys Rev 1965, 137A, 1441.
2. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136B, 864. Kohn, W.; Sham, L. J. Phys Rev 1965, 140A, 1133. Mermin, N. D. Phys Rev 1965, 137A, 1441.
3. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136B, 864. Kohn, W.; Sham, L. J. Phys Rev 1965, 140A, 1133. Mermin, N. D. Phys Rev 1965, 137A, 1441.
4. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press, New York, 1989.
5. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory: An Approach to the Quantum Many-Body Problem; Springer-Verlag, Berlin, 1990.
6. Nalewajski, R. F., Ed. Density Functional Theory I-IV; Topics in Current Chemistry 180-183; Springer-Verlag, Heidelberg, 1996.
7. Sen, K. D., Ed. Chemical Hardness; Structure and Bonding 80; Springer-Verlag, Berlin, 1993.
8. Nalewajski, R. F.; Korchowiec, J. Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity; World Scientific, Singapore, 1997.
9. Nalewajski, R. F., Ed. Density Functional Theory IV -Theory of Chemical Reactivity; Topics in Current Chemistry 183; Springer-Verlag, Heidelberg, 1986.
10. Nalewajski, R. F.; Korchowiec, J.; Michalak, A. In Density Functional Theory IV - Theory of Chemical Reactivity; Topics in Current Chemistry 183; Springer-Verlag, Heidelberg, 1986; p. 25.
11. Nalewajski, R. F. In Density Functional Theory; Gross, E. K. U.; Dreizler, R. M., Eds.; NATO ASI Series B 337; Plenum, New York, 1995; p. 339; In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 115.
12. Nalewajski, R. F. In Density Functional Theory; Gross, E. K. U.; Dreizler, R. M., Eds.; NATO ASI Series B 337; Plenum, New York, 1995; p. 339; In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 115.
13. Nalewajski, R. F. In Density Functional Theory; Gross, E. K. U.; Dreizler, R. M., Eds.; NATO ASI Series B 337; Plenum, New York, 1995; p. 339; In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 115.
14. (a) Nalewajski, R. F. In Developments in the Theory of Chemical Reactivity and Heterogeneous Catalysis; Mortier, W. J.; Schoonheydt, R. A., Eds.; Research Signpost, Trivandrum, 1997; p. 135.
15. (b) Nalewajski, R. F. Phys Chem, Chem Phys 1999, 1, 1037.
16. (c) Nalewajski, R. F. Comput Chem, in press.
17. Cohen, M. H. In Density Functional Theory IV - Theory of Chemical Reactivity; Nalewajski, R. F., Ed.; Topics in Current Chemistry 183; Springer-Verlag, Heidelberg, 1986; p. 143.
18. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J Chem Phys 1978, 68, 801.
19. Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512. Pearson, R. G. J Chem Educ 1987, 64, 561.
20. Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512. Pearson, R. G. J Chem Educ 1987, 64, 561.
21. Sanderson, T. T. J Am Chem Soc 1952, 74, 272; Chemical Bonding and Bond Energy; Academic Press, New York, 1976.
22. Sanderson, T. T. J Am Chem Soc 1952, 74, 272; Chemical Bonding and Bond Energy; Academic Press, New York, 1976.
23. Pearson, R. G. J Am Chem Soc 1963, 85, 3533; Science 1966, 151, 172; Hard and Soft Acids and Bases; Dowden, Hutchinson and Ross, Stroudsburg, PA, 1973. Jørgensen, C. K. Inorg Chem 1964, 3, 1201.
24. Pearson, R. G. J Am Chem Soc 1963, 85, 3533; Science 1966, 151, 172; Hard and Soft Acids and Bases; Dowden, Hutchinson and Ross, Stroudsburg, PA, 1973. Jørgensen, C. K. Inorg Chem 1964, 3, 1201.
25. Pearson, R. G. J Am Chem Soc 1963, 85, 3533; Science 1966, 151, 172; Hard and Soft Acids and Bases; Dowden, Hutchinson and Ross, Stroudsburg, PA, 1973. Jørgensen, C. K. Inorg Chem 1964, 3, 1201.
26. Pearson, R. G. J Am Chem Soc 1963, 85, 3533; Science 1966, 151, 172; Hard and Soft Acids and Bases; Dowden, Hutchinson and Ross, Stroudsburg, PA, 1973. Jørgensen, C. K. Inorg Chem 1964, 3, 1201.
27. (a) Parr, R. G.; Yang, W. J Am Chem Soc 1984, 106, 4049. Yang, W.; Parr, R. G. Proc Natl Acad Sci USA 1985, 82, 6723.
28. (a) Parr, R. G.; Yang, W. J Am Chem Soc 1984, 106, 4049. Yang, W.; Parr, R. G. Proc Natl Acad Sci USA 1985, 82, 6723.
29. (b) Fukui, K. Theory of Orientation and Stereoselection; Springer-Verlag, Heidelberg, 1982; Science 1982, 218, 747. Fukui, K.; Fujimoto, H. Frontier Orbitals and Reaction Paths; World Scientific, Singapore, 1995.
30. (b) Fukui, K. Theory of Orientation and Stereoselection; Springer-Verlag, Heidelberg, 1982; Science 1982, 218, 747. Fukui, K.; Fujimoto, H. Frontier Orbitals and Reaction Paths; World Scientific, Singapore, 1995.
31. (b) Fukui, K. Theory of Orientation and Stereoselection; Springer-Verlag, Heidelberg, 1982; Science 1982, 218, 747. Fukui, K.; Fujimoto, H. Frontier Orbitals and Reaction Paths; World Scientific, Singapore, 1995.
32. Baekelandt, B. G.; Mortier, W. J.; Schoonheydt, R. A. In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 187.
33. Nalewajski, R. F.; Korchowiec, J. J Mol Catal 1996, 112, 167. Nalewajski, R. F.; Michalak, A. J Phys Chem 1996, 100, 20076; 1998, A102, 636.
34. Nalewajski, R. F.; Korchowiec, J. J Mol Catal 1996, 112, 167. Nalewajski, R. F.; Michalak, A. J Phys Chem 1996, 100, 20076; 1998, A102, 636.
35. Nalewajski, R. F.; Korchowiec, J. J Mol Catal 1996, 112, 167. Nalewajski, R. F.; Michalak, A. J Phys Chem 1996, 100, 20076; 1998, A102, 636.
36. Nalewajski, R. F. J Am Chem Soc 1984, 106, 944.
37. Chattaraj, P. K.; Parr, R. G. In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 12. Gazquez, J. L. In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 27. Chattaraj, P. K.; Cedillo, A.; Parr, R. G. J Chem Phys 1995, 103, 7645.
38. Chattaraj, P. K.; Parr, R. G. In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 12. Gazquez, J. L. In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 27. Chattaraj, P. K.; Cedillo, A.; Parr, R. G. J Chem Phys 1995, 103, 7645.
39. Chattaraj, P. K.; Parr, R. G. In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 12. Gazquez, J. L. In Chemical Hardness; Sen, K. D., Ed.; Structure and Bonding 80; Springer-Verlag, Berlin, 1993; p. 27. Chattaraj, P. K.; Cedillo, A.; Parr, R. G. J Chem Phys 1995, 103, 7645.
40. (a) Chandra, A. K.; Michalak, A.; Nguyen, M. T.; Nalewajski, R. F. J Phys Chem A 1998, 102, 100182.
41. (b) Nalewajski, R. F. Topics in Catalysis (J. Haber volume), in press.
42. Nalewajski, R. F. Int J Quant Chem 1994, 49, 675; 1995, 56, 453; 1997, 61, 181; 1998, 69, 591.
43. Nalewajski, R. F. Int J Quant Chem 1994, 49, 675; 1995, 56, 453; 1997, 61, 181; 1998, 69, 591.
44. Nalewajski, R. F. Int J Quant Chem 1994, 49, 675; 1995, 56, 453; 1997, 61, 181; 1998, 69, 591.
45. Nalewajski, R. F. Int J Quant Chem 1994, 49, 675; 1995, 56, 453; 1997, 61, 181; 1998, 69, 591.
46. Callen, H. B. Thermodynamics: An Introduction to the Physical Theories of Equilibrium Thermostatics and Irreversible Thermodynamics; Wiley, New York, 1960. Tisza, L. Generalized Thermodynamics; MIT Press, Cambridge, MA, 1977.
47. Callen, H. B. Thermodynamics: An Introduction to the Physical Theories of Equilibrium Thermostatics and Irreversible Thermodynamics; Wiley, New York, 1960. Tisza, L. Generalized Thermodynamics; MIT Press, Cambridge, MA, 1977.
48. Nalewajski, R. F.; Koniński, M. Acta Phys Polon 1988, A74, 255; J Phys Chem 1984, 88, 6234. Nalewajski, R. F. Z Naturforsch 1988, 43a, 65; J Phys Chem 1989, 93, 2658.
49. Nalewajski, R. F.; Koniński, M. Acta Phys Polon 1988, A74, 255; J Phys Chem 1984, 88, 6234. Nalewajski, R. F. Z Naturforsch 1988, 43a, 65; J Phys Chem 1989, 93, 2658.
50. Nalewajski, R. F.; Koniński, M. Acta Phys Polon 1988, A74, 255; J Phys Chem 1984, 88, 6234. Nalewajski, R. F. Z Naturforsch 1988, 43a, 65; J Phys Chem 1989, 93, 2658.
51. Nalewajski, R. F.; Koniński, M. Acta Phys Polon 1988, A74, 255; J Phys Chem 1984, 88, 6234. Nalewajski, R. F. Z Naturforsch 1988, 43a, 65; J Phys Chem 1989, 93, 2658.
52. Nalewajski, R. F. J Mol Catal 1993, 82, 371.
53. Falicov, L. M.; Somorjai, G. A. Proc Natl Acad Sci USA 1985, 82, 2207.