Density functional orbital reactivity indices. Fundamentals and applications

Advances in Quantum Chemistry

Volumn 33, Issue C, 1998, Pages 273-292

  Mineva, T ^a   Neshev, N ^a   Russo, N ^b   Sicilia, E ^b   Toscano, M ^b  

^a INSTITUTE OF CATALYSIS   (Bulgaria)

^b UNIVERSITY OF CALABRIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000070705     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0065-3276(08)60440-2     Document Type: Chapter

References (65)

1. Pearson R.G. J. Am. Chem. Soc. 85 (1963) 3533
2. Parr R.G., Donnelly R.A., Levy M., and Palke W.E. J. Chem. Phys. 69 (1978) 4491
3. Parr R.G., and Pearson R.G. J. Am. Chem. Soc. 105 (1983) 7512
4. Berkowitz M., and Parr R.G. J. Chem. Phys. 88 (1988) 2554
5. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
6. Senet P. J. Chem. Phys. 105 (1996) 6471
7. ibidem 107 (1997) 2516
8. Cohen M.H., Ganduglia-Pirovano M.V., and Kudrnovsky J. J. Chem. Phys. 101 (1994) 8988
9. ibidem 103 (1995) 3543
10. Chattaraj P.K., and Parr R.G. Struct. Bond. 80 (1993) 11
11. Pearson R.G. Struct. Bond. 80 (1993) 1
12. Baekelandt B.G., Mortier W.J., and Schoonheydt R.A. Struct. Bond. 80 (1993) 187
13. Balawender R., Komorowski L., and Roszak S. Int. J. Quantum Chem. 61 (1997) 499
14. Nalewajski R.F. Struct. Bond. 80 (1993) 115
15. Nalewajski R.F. Int. J. Quantum Chem. 61 (1997) 181
16. Neshev N., and Proinov E. J. Mol Cat. 54 (1989) 484
17. Kostyk R.G., and Whitehead M.A. J. Mol. Struct. (THEOCHEM) 230 (1991) 83
18. Galvan M., Dal Pino Jr. A., and Joannopoulos A. Phys. Rev. Letters 70 (1993) 21
19. Neshev N., and Mineva T. In: Russo N., and Salahub D.R. (Eds). Metal-Ligand Interactions: Structure and Reactivity (1996), Kluwer, Dordrecht 361-407
20. Neshev N., Mineva T., and Parvanov V. Heterogeneous Catalysis. In: Andreev A., Petrov L., Bonev CH., Kadinov G., and Mitov I. (Eds). Proc. 8th Int. Symp. Heterogeneous Catalysis, Varna, 5-9/10 1996 (1996), Institute of Catalysis, Bulgarian Academy of Sciences, Sofia 67-72 ibidem p. 79-84.
21. Grigorov M., Weber J., Chermette H., and Tronchet J.M.J. Int. J. Quantum Chem. 61 (1997) 551
22. Liu G.H. J. Chem. Phys. 106 (1997) 165
23. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
24. Janak J.F. Phys. Rev. B 18 (1978) 7165
25. Kohn W., Parr R.G., and Becke A.D. J. Phys. Chem 100 (1996) 12974
26. Gazquez J.L. Struct, and Bond. 80 (1993) 27 Note that the definition of the hardness, given in the text differs from the original one by a conventional factor of 2.
27. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
28. Slater J.C. The Self Consistent Field for Molecules and Solids (1974), McGraw-Hill, New York 4
29. Rajagopal A.K. Adv. Chem. Phys. 41 (1980) 59
30. Perdew Zunger J.P. A. Phys. Rev. B23 (1981) 5048
31. Harris J. Int. J. Quantum Chem. 13 (1979) 189
32. Harris J. Phys. Rev. A 29 (1984) 1648
33. Englisch H., and Englisch R. Phys. Stat. Sol. 123 (1984) 711
34. ibidem 124 (1984) 373
35. Valiev M.M., and Fernando G.W. Phys. Rev. B 52 (1995) 10697
36. Gopinathan M., and Withehead S.M.A. Israel J. Chem. 19 (1980) 209
37. Warren R.W., and Dunlap B.I. Chem. Phys. Lett. 262 (1996) 384
38. Liu G.H., and Parr R.G. J. Am. Chem. Soc. 117 (1995) 3179
39. Nalewajski R.F., and Mrozek J. Int. J. Quantum Chem. 43 (1992) 353
40. Teter M. Phys. Rev. B 48 (1993) 531
41. Gilmore R. Chapt 10. Catastrophe theory for scientists and engineers (1981), J. Wiley and sons, New York
42. Garza J., and Robles J. Int. J. Quantum Chem. 49 (1994) 159
43. Pearson R.G. J. Chem. Educ. 64 (1987) 561
44. Parr R.G., and Chattaraj P.K. J. Am. Chem. Soc. 113 (1991) 1854
45. Postnikov M. "Linear Algebra", Nauka, Moskow, chapt. (1986) 9 in Russian
46. St-Amant, A., PhD Thesis, Universite de Montreal, Canada, 1992.
47. Perdew J.P. Phys. Rev. B33 (1986) 8822
48. Perdew J.P., and Wang Y. Phys. Rev. B33 (1986) 8800
49. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
50. Broyden C.C. J. Inst. Math. Appl. 6 (1970) 76
51. Fletcher R., and Comput J. J. Inst. Math. Appl. 13 (1970) 317
52. Goldfarb D. Math. Comput. 24 (1970) 1385
53. Abashkin Y.Y., and Russo N. J. Chem. Phys. 100 (1994) 4477
54. Godbout N., Salahub D.R., Andzelm J., and Wimmer E. Can. J. Chem. 70 (1992) 560
55. Antonova T.I., Neshev N., Proinov E., and Nalewajski R.F. Acta Phys. Pol. A 79 (1991) 805
56. De Proft F., and Geerlings P. J. Chem. Phys. 106 (1997) 3270
57. Pearson R.G., and Palke W.E. J. Phys. Chem. 96 (1992) 3283
58. Datta D. J. Phys. Chem. 96 (1992) 2409
59. Pal N., Vaval N., and Roy S. J. Phys. Chem. 97 (1993) 4404
60. Chattaraj P.K., Nath S., and Sannigrahi A.B. Chem. Phys. Letters 212 (1993) 223
61. Gazquez J.L., Martinez A., and Mendez F. J. Phys. Chem. 97 (1993) 4059
62. Chattaraj P.K., Nath S., and Sannigrahi A.B. J. Phys. Chem. 98 (1994) 9143
63. Nath S., Sannigrahi A.B., and Chattaraj P.K. J. Mol. Struct. (THEOCHEM) 115 (1994) 65
64. Kar T.a., and Scheiner S. J. Phys. Chem. 99 (1995) 8121
65. Ghanty T.K., and Ghosh S.K. J. Phys. Chem. 100 (1996) 12295