Hardness and softness reactivity kernels within the spin-polarized density-functional theory

Journal of Chemical Physics

Volumn 123, Issue 15, 2005, Pages

  Chamorro, Eduardo ^a   De Proft, Frank ^b   Geerlings, Paul ^b  

^a UNIVERSIDAD ANDRÉS BELLO   (Chile)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

SOFTNESS REACTIVITY KERNELS; SPIN-POLARIZED DENSITY-FUNCTIONAL THEORY (SP-DFT);

CHARGE TRANSFER; ELECTROMAGNETIC WAVE POLARIZATION; MICROHARDNESS;

HIGH ENERGY PHYSICS;

EID: 28344432149     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2072907     Document Type: Article

References (49)

1. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. (Washington, D.C.) 103, 1793 (2003).
2. H. Chermette, J. Comput. Chem. 20, 129 (1999).
3. R. G. Parr and W. T. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).
4. M. Galvan, A. Vela, and J. L. Gazquez, J. Phys. Chem. 92, 6470 (1988).
5. R. Vargas, A. Cedillo, J. Garza, and M. Galvan, Rev. Mod. Quantum Chem. 2, 936 (2002).
6. M. Galvan and R. Vargas, J. Phys. Chem. 96, 1625 (1992).
7. J. Robles and L. J. Bartolotti, J. Am. Chem. Soc. 106, 3723 (1984).
8. V. M. Garcia, O. Castell, M. Reguero, and R. Caballol, Mol. Phys. 87, 1395 (1996).
9. T. K. Ghanty and S. K. Ghosh, J. Am. Chem. Soc. 116, 3943 (1994).
10. E. Chamorro, R. Contreras, and P. Fuentealba, J. Chem. Phys. 113, 10861 (2000).
11. K. Capelle and G. Vignale, Phys. Rev. Lett. 86, 5546 (2001).
12. H. Eschrig and W. E. Pickett, Solid State Commun. 118, 123 (2001).
13. W. Kohn, A. Savin, and C. A. Ullrich, Int. J. Quantum Chem. 101, 20 (2005).
14. U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).
15. R. Vargas and M. Galvan, J. Phys. Chem. 100, 14651 (1996).
16. R. Vargas, M. Galvan, and A. Vela, J. Phys. Chem. A 102, 3134 (1998).
17. J. Melin, F. Aparicio, M. Galvan, P. Fuentealba, and R. Contreras, J. Phys. Chem. A 107, 3831 (2003).
18. P. Perez, J. Andres, V. S. Safont, O. Tapia, and R. Contreras, J. Phys. Chem. A 106, 5353 (2002).
19. J. Olah, F. De Proft, T. Veszpremi, and P. Geerlings, J. Phys. Chem. A 108, 490 (2004).
20. J. Olah, T. Veszpremi, and M. T. Nguyen, Chem. Phys. Lett. 401, 337 (2005).
21. F. De Proft, S. Fias, C. Van Alsenoy, and P. Geerlings, J. Phys. Chem. A 109, 6335 (2005).
22. J. Olah, F. De Proft, T. Veszpremi, and P. Geerlings, J. Mol. Struct.: THEOCHEM (submitted).
23. E. Chamorro, P. Perez, F. De Proft, and P. Geerlings, J. Phys. Chem. A (submitted).
24. E. Chamorro and P. Perez, J. Chem. Phys. 123, 114107 (2005).
25. E. Chamorro, F. De Proft, and P. Geerlings, J. Chem. Phys. 123, 084104 (2005).
26. M. Berkowitz and R. G. Parr, J. Chem. Phys. 88, 2554 (1988).
27. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
28. R. Nalewajski, Rev. Mod. Quantum Chem. 2, 1071 (2002).
29. R. F. Nalewajski, J. Korchowiec, and A. Michalak, Density Functional Theory IV (1996), Vol. 183, p. 25.
30. R. F. Nalewajski, Int. J. Quantum Chem. 56, 453 (1995).
31. R. F. Nalewajski, J. Phys. Chem. 89, 2831 (1985).
32. P. K. Chattaraj, A. Cedillo, and R. G. Parr, J. Chem. Phys. 103, 7645 (1995).
33. P. W. Ayers and R. G. Parr, J. Am. Chem. Soc. 122, 2010 (2000).
34. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1995).
35. R. Contreras, J. Andres, P. Perez, A. Aizman, and O. Tapia, Theor. Chem. Acc. 99, 183 (1998).
36. R. Contreras, L. R. Domingo, J. Andres, P. Perez, and O. Tapia, J. Phys. Chem. A 103, 1367 (1999).
37. P. Fuentealba and R. G. Parr, J. Chem. Phys. 94, 5559 (1991).
38. P. Fuentealba, J. Chem. Phys. 103, 6571 (1995).
39. R. Contreras and P. Perez, in Solvent - Effects and Chemical Reactivity, Understanding Chemical Reactivity Vol. 17 (1996), p. 81.
40. B. Safi, R. Balawender, and P. Geerlings, J. Phys. Chem. A 105, 11102 (2001).
41. R. Balawender, B. Safi, and P. Geerlings, J. Phys. Chem. A 105, 6703 (2001).
42. P. Perez, Y. Simon-Manso, A. Aizman, P. Fuentealba, and R. Contreras, J. Am. Chem. Soc. 122, 4756 (2000).
43. P. W. Ayers and M. Levy, Theor. Chem. Acc. 103, 353 (2000).
44. P. W. Ayers, R. G. Parr, and A. Nagy, Int. J. Quantum Chem. 90, 309 (2002).
45. S. B. Liu and P. W. Ayers, Phys. Rev. A 70, 022501 (2004).
46. P. W. Ayers, J. Math. Phys. 46, 062107 (2005).
47. P. W. Ayers, Theor. Chem. Acc. 106, 271 (2001).
48. A. Cedillo and R. G. Parr, J. Chem. Phys. 105, 9557 (1996).
49. F. De Proft, P. Geerlings, S. Liu, and R. G. Parr, Pol. J. Chem. 72, 1737 (1998).